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Molecule
Benzamide, N-[1-(Aminocarbonyl)-4-[(Aminoiminomethyl)Amino]Butyl]-, Monohydrochloride, (S)-
CAS: 4299-03-0 · C13H20ClN5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4299-03-0
- Molecular Formula
- C13H20ClN5O2
- Molecular Mass
- 313.79 g/mol
Identifiers
CAS Registry Number
4299-03-0
SMILES
Cl.N=C(N)NCCC[C@H](N=C(O)c1ccccc1)C(=N)O
InChI Key
PYZACNCNNFUUDO-PPHPATTJSA-N
InChI
InChI=1S/C13H19N5O2.ClH/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9;/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17);1H/t10-;/m0./s1
Names and Synonyms
- Benzamide, N-[1-(Aminocarbonyl)-4-[(Aminoiminomethyl)Amino]Butyl]-, Monohydrochloride, (S)- Synonym
- Benzamide, N-[1-(aminocarbonyl)-4-[(aminoiminomethyl)amino]butyl]-, monohydrochloride, (S)- Synonym
- Benzamide, N-(1-carbamoyl-4-guanidinobutyl)-, monohydrochloride, L- Synonym
- Benzoyl-L-arginine amide monohydrochloride Synonym
- α-N-Benzoyl-L-argininamide hydrochloride Synonym
- NSC 343719 Synonym
- N-α-Benzoyl-L-argininamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.79 g/mol | CAS Common Chemistry |
| 313.78900000000004 g/mol | RDKit | |
| 313.789 g/mol | RDKit | |
| 313.786 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)C(NC(=O)C=1C=CC=CC1)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C13H19N5O2.ClH/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9;/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17);1H/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PYZACNCNNFUUDO-PPHPATTJSA-N | CAS Common Chemistry |
| Name | Benzamide, N-[1-(aminocarbonyl)-4-[(aminoiminomethyl)amino]butyl]-, monohydrochloride, (S)- | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 138.57 Ų | RDKit |
| LogP | 1.5801399999999992 | RDKit |
| 1.5801 | RDKit | |
| 1.54 | chempirical lib | |
| Molar Refractivity | 86.15010000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 313.13055255999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 313.79 g/mol. Edit any field — others recompute live.
