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Molecule
Benzamide, N-[(1S)-4-[(Aminoiminomethyl)Amino]-1-[[(4-Nitrophenyl)Amino]Carbonyl]Butyl]-, Hydrochloride (1:1)
CAS: 21653-40-7 · C19H23ClN6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21653-40-7
- Molecular Formula
- C19H23ClN6O4
- Molecular Mass
- 434.88 g/mol
Identifiers
CAS Registry Number
21653-40-7
SMILES
Cl.N=C(N)NCCC[C@H](N=C(O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI Key
DEOKFPFLXFNAON-NTISSMGPSA-N
InChI
InChI=1S/C19H22N6O4.ClH/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29;/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22);1H/t16-;/m0./s1
Names and Synonyms
- Benzamide, N-[(1S)-4-[(Aminoiminomethyl)Amino]-1-[[(4-Nitrophenyl)Amino]Carbonyl]Butyl]-, Hydrochloride (1:1) Synonym
- Benzamide, N-[(1S)-4-[(aminoiminomethyl)amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-, hydrochloride (1:1) Synonym
- Valeranilide, 2-benzamido-5-guanidino-4′-nitro-, monohydrochloride, L- Synonym
- Benzamide, N-[4-[(aminoiminomethyl)amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-, monohydrochloride, (S)- Synonym
- Benzamide, N-[(1S)-4-[(aminoiminomethyl)amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-, monohydrochloride Synonym
- Nα-Benzoyl-L-arginine-p-nitroanilide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.88 g/mol | CAS Common Chemistry |
| 434.8840000000002 g/mol | RDKit | |
| 434.884 g/mol | RDKit | |
| 434.881 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NC(C(=O)NC1=CC=C(C=C1)N(=O)=O)CCCNC(=N)N)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N6O4.ClH/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29;/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22);1H/t16-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DEOKFPFLXFNAON-NTISSMGPSA-N | CAS Common Chemistry |
| Melting Point | 261-262 °C | CAS Common Chemistry |
| Name | Benzamide, N-[(1S)-4-[(aminoiminomethyl)amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 166.73000000000002 Ų | RDKit |
| 166.73 Ų | RDKit | |
| LogP | 2.5917700000000004 | RDKit |
| 2.5918 | RDKit | |
| Molar Refractivity | 117.52070000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 434.14693089599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 434.88 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H23ClN6O4.
