4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline

C70H61N13O5 — CID 158065486

About 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline

4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline (PubChem CID 158065486) has the molecular formula C70H61N13O5 and a molecular weight of 1164.34 g/mol. Its IUPAC name is 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline.

Molecular Properties

• Compound Name: 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline
• PubChem CID: 158065486
• Molecular Formula: C70H61N13O5
• Molecular Weight: 1164.34 g/mol
• Exact Mass: 1163.49
• IUPAC Name: 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline
• SMILES: COc1cc(NCc2cccc(-n3cnc4ccccc43)c2)cc(OC)c1OC.O=C(O)c1ccc(NCc2cccc(-n3cnc4ccccc43)c2)cc1-n1ccnc1.c1cc(NCc2cccc(-n3cnc4ccccc43)c2)cc(-n2ccnc2)c1
• InChI: InChI=1S/C24H19N5O2.C23H19N5.C23H23N3O3/c30-24(31)20-9-8-18(13-23(20)28-11-10-25-15-28)26-14-17-4-3-5-19(12-17)29-16-27-21-6-1-2-7-22(21)29;1-2-10-23-22(9-1)26-17-28(23)21-8-3-5-18(13-21)15-25-19-6-4-7-20(14-19)27-12-11-24-16-27;1-27-21-12-17(13-22(28-2)23(21)29-3)24-14-16-7-6-8-18(11-16)26-15-25-19-9-4-5-10-20(19)26/h1-13,15-16,26H,14H2,(H,30,31);1-14,16-17,25H,15H2;4-13,15,24H,14H2,1-3H3
• InChIKey: FLEBZDBQNDRGSV-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 190.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.34
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline?

The IUPAC name of 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline (CID 158065486) is 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline.

What is the SMILES notation for 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline?

The canonical SMILES for 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline is COc1cc(NCc2cccc(-n3cnc4ccccc43)c2)cc(OC)c1OC.O=C(O)c1ccc(NCc2cccc(-n3cnc4ccccc43)c2)cc1-n1ccnc1.c1cc(NCc2cccc(-n3cnc4ccccc43)c2)cc(-n2ccnc2)c1.

What is the InChIKey of 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline?

The InChIKey is FLEBZDBQNDRGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2.C23H19N5.C23H23N3O3/c30-24(31)20-9-8-18(13-23(20)28-11-10-25-15-28)26-14-17-4-3-5-19(12-17)29-16-27-21-6-1-2-7-22(21)29;1-2-10-23-22(9-1)26-17-28(23)21-8-3-5-18(13-21)15-25-19-6-4-7-20(14-19)27-12-11-24-16-27;1-27-21-12-17(13-22(28-2)23(21)29-3)24-14-16-7-6-8-18(11-16)26-15-25-19-9-4-5-10-20(19)26/h1-13,15-16,26H,14H2,(H,30,31);1-14,16-17,25H,15H2;4-13,15,24H,14H2,1-3H3.

What are the key properties of 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline?

4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline has a molecular weight of 1164.34 g/mol, XLogP of 14.01, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(benzimidazol-1-yl)phenyl]methylamino]-2-imidazol-1-ylbenzoic acid;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3-imidazol-1-ylaniline;N-[[3-(benzimidazol-1-yl)phenyl]methyl]-3,4,5-trimethoxyaniline is sourced from PubChem (CID 158065486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).