2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride

C38H50Cl2N6O6 — CID 18355090

About 2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride

2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride (PubChem CID 18355090) has the molecular formula C38H50Cl2N6O6 and a molecular weight of 757.76 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride
• PubChem CID: 18355090
• Molecular Formula: C38H50Cl2N6O6
• Molecular Weight: 757.76 g/mol
• Exact Mass: 756.32
• IUPAC Name: 2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(CCCO)nc12.Cl.Cl
• InChI: InChI=1S/C38H48N6O6.2ClH/c1-26-14-17-31(33(24-26)50-23-7-5-6-13-35(46)44-20-18-42(2)19-21-44)43(3)38(48)27-15-16-29(32(25-27)49-4)40-37(47)28-10-8-11-30-36(28)41-34(39-30)12-9-22-45;;/h8,10-11,14-17,24-25,45H,5-7,9,12-13,18-23H2,1-4H3,(H,39,41)(H,40,47);2*1H
• InChIKey: ZTSZIXVYWHGBFF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 140.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.76
LogP ≤ 5	5.89
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-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride?

The IUPAC name of 2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride (CID 18355090) is 2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride.

What is the SMILES notation for 2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride?

The canonical SMILES for 2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(CCCO)nc12.Cl.Cl.

What is the InChIKey of 2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride?

The InChIKey is ZTSZIXVYWHGBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O6.2ClH/c1-26-14-17-31(33(24-26)50-23-7-5-6-13-35(46)44-20-18-42(2)19-21-44)43(3)38(48)27-15-16-29(32(25-27)49-4)40-37(47)28-10-8-11-30-36(28)41-34(39-30)12-9-22-45;;/h8,10-11,14-17,24-25,45H,5-7,9,12-13,18-23H2,1-4H3,(H,39,41)(H,40,47);2*1H.

What are the key properties of 2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride?

2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride has a molecular weight of 757.76 g/mol, XLogP of 5.89, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 18355090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).