N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

C28H31ClN8O — CID 176698873

About N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (PubChem CID 176698873) has the molecular formula C28H31ClN8O and a molecular weight of 531.06 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
• PubChem CID: 176698873
• Molecular Formula: C28H31ClN8O
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.23
• IUPAC Name: N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
• SMILES: CN(C)c1ccc(/N=N/c2ccc(C(=O)N[C@@H](CCC/N=C(/N)CCl)c3nc4ccccc4[nH]3)cc2)cc1
• InChI: InChI=1S/C28H31ClN8O/c1-37(2)22-15-13-21(14-16-22)36-35-20-11-9-19(10-12-20)28(38)34-25(8-5-17-31-26(30)18-29)27-32-23-6-3-4-7-24(23)33-27/h3-4,6-7,9-16,25H,5,8,17-18H2,1-2H3,(H2,30,31)(H,32,33)(H,34,38)/b36-35+/t25-/m0/s1
• InChIKey: NPDYUIJKRZPUKR-STFNVURLSA-N
• XLogP: 5.89
• TPSA: 124.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The IUPAC name of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (CID 176698873) is N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide.

What is the SMILES notation for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The canonical SMILES for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is CN(C)c1ccc(/N=N/c2ccc(C(=O)N[C@@H](CCC/N=C(/N)CCl)c3nc4ccccc4[nH]3)cc2)cc1.

What is the InChIKey of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The InChIKey is NPDYUIJKRZPUKR-STFNVURLSA-N. The full InChI is InChI=1S/C28H31ClN8O/c1-37(2)22-15-13-21(14-16-22)36-35-20-11-9-19(10-12-20)28(38)34-25(8-5-17-31-26(30)18-29)27-32-23-6-3-4-7-24(23)33-27/h3-4,6-7,9-16,25H,5,8,17-18H2,1-2H3,(H2,30,31)(H,32,33)(H,34,38)/b36-35+/t25-/m0/s1.

What are the key properties of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide has a molecular weight of 531.06 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is sourced from PubChem (CID 176698873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).