4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol

C26H30ClN7O2 — CID 176698834

About 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol

4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol (PubChem CID 176698834) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol.

Molecular Properties

• Compound Name: 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol
• PubChem CID: 176698834
• Molecular Formula: C26H30ClN7O2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.21
• IUPAC Name: 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol
• SMILES: N/C(CCl)=N/CCCC(NC(=O)c1ccc(N)cc1)c1nc2ccccc2[nH]1.Nc1ccc(O)cc1
• InChI: InChI=1S/C20H23ClN6O.C6H7NO/c21-12-18(23)24-11-3-6-17(19-25-15-4-1-2-5-16(15)26-19)27-20(28)13-7-9-14(22)10-8-13;7-5-1-3-6(8)4-2-5/h1-2,4-5,7-10,17H,3,6,11-12,22H2,(H2,23,24)(H,25,26)(H,27,28);1-4,8H,7H2
• InChIKey: KATOIWOQADBDRQ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 168.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol?

The IUPAC name of 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol (CID 176698834) is 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol.

What is the SMILES notation for 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol?

The canonical SMILES for 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol is N/C(CCl)=N/CCCC(NC(=O)c1ccc(N)cc1)c1nc2ccccc2[nH]1.Nc1ccc(O)cc1.

What is the InChIKey of 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol?

The InChIKey is KATOIWOQADBDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O.C6H7NO/c21-12-18(23)24-11-3-6-17(19-25-15-4-1-2-5-16(15)26-19)27-20(28)13-7-9-14(22)10-8-13;7-5-1-3-6(8)4-2-5/h1-2,4-5,7-10,17H,3,6,11-12,22H2,(H2,23,24)(H,25,26)(H,27,28);1-4,8H,7H2.

What are the key properties of 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol?

4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol has a molecular weight of 508.03 g/mol, XLogP of 3.97, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol is sourced from PubChem (CID 176698834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).