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Molecule
N-[3-[(Aminoiminomethyl)Amino]-4-Methylphenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]Benzamide
CAS: 581076-65-5 · C21H28N6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 581076-65-5
- Molecular Formula
- C21H28N6O
- Molecular Mass
- 380.50 g/mol
Identifiers
CAS Registry Number
581076-65-5
SMILES
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1NC(=N)N
InChI Key
AJNIAMJOBVYWFM-UHFFFAOYSA-N
InChI
InChI=1S/C21H28N6O/c1-15-3-8-18(13-19(15)25-21(22)23)24-20(28)17-6-4-16(5-7-17)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)(H4,22,23,25)
Names and Synonyms
- N-[3-[(Aminoiminomethyl)Amino]-4-Methylphenyl]-4-[(4-Methyl-1-Piperazinyl)Methyl]Benzamide Systematic Name
- Benzamide, N-[3-[(aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]- Synonym
- N-[3-[(Aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide Synonym
- N-[2-Methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]guanidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.50 g/mol | CAS Common Chemistry |
| 380.4960000000001 g/mol | RDKit | |
| 380.496 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C(=C1)NC(=N)N)C)C2=CC=C(C=C2)CN3CCN(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28N6O/c1-15-3-8-18(13-19(15)25-21(22)23)24-20(28)17-6-4-16(5-7-17)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)(H4,22,23,25) | CAS Common Chemistry |
| InChI Key | InChIKey=AJNIAMJOBVYWFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-[(Aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.48 Ų | RDKit |
| LogP | 2.30009 | RDKit |
| 2.3001 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 113.88500000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 380.23245951600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 380.50 g/mol. Edit any field — others recompute live.
