2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide

C36H45N7O5 — CID 18355112

About 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide

2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 18355112) has the molecular formula C36H45N7O5 and a molecular weight of 655.80 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide
• PubChem CID: 18355112
• Molecular Formula: C36H45N7O5
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.35
• IUPAC Name: 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(CN)nc12
• InChI: InChI=1S/C36H45N7O5/c1-24-12-15-29(31(21-24)48-20-7-5-6-11-33(44)43-18-16-41(2)17-19-43)42(3)36(46)25-13-14-27(30(22-25)47-4)39-35(45)26-9-8-10-28-34(26)40-32(23-37)38-28/h8-10,12-15,21-22H,5-7,11,16-20,23,37H2,1-4H3,(H,38,40)(H,39,45)
• InChIKey: KPBARGXTQSGVOY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 146.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide?

The IUPAC name of 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide (CID 18355112) is 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(CN)nc12.

What is the InChIKey of 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide?

The InChIKey is KPBARGXTQSGVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O5/c1-24-12-15-29(31(21-24)48-20-7-5-6-11-33(44)43-18-16-41(2)17-19-43)42(3)36(46)25-13-14-27(30(22-25)47-4)39-35(45)26-9-8-10-28-34(26)40-32(23-37)38-28/h8-10,12-15,21-22H,5-7,11,16-20,23,37H2,1-4H3,(H,38,40)(H,39,45).

What are the key properties of 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide?

2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 655.80 g/mol, XLogP of 4.58, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 18355112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).