1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride

C38H50Cl2N6O5 — CID 18354882

About 1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride

1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride (PubChem CID 18354882) has the molecular formula C38H50Cl2N6O5 and a molecular weight of 741.76 g/mol. Its IUPAC name is 1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride
• PubChem CID: 18354882
• Molecular Formula: C38H50Cl2N6O5
• Molecular Weight: 741.76 g/mol
• Exact Mass: 740.32
• IUPAC Name: 1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride
• SMILES: CCn1c(C)nc2c(C(=O)Nc3ccc(C(=O)N(C)c4ccc(C)cc4OCCCCCC(=O)N4CCN(C)CC4)cc3OC)cccc21.Cl.Cl
• InChI: InChI=1S/C38H48N6O5.2ClH/c1-7-44-27(3)39-36-29(12-11-13-32(36)44)37(46)40-30-17-16-28(25-33(30)48-6)38(47)42(5)31-18-15-26(2)24-34(31)49-23-10-8-9-14-35(45)43-21-19-41(4)20-22-43;;/h11-13,15-18,24-25H,7-10,14,19-23H2,1-6H3,(H,40,46);2*1H
• InChIKey: QNFCNDLWIOZORH-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.76
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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 1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride?

The IUPAC name of 1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride (CID 18354882) is 1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride.

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

The canonical SMILES for 1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride is CCn1c(C)nc2c(C(=O)Nc3ccc(C(=O)N(C)c4ccc(C)cc4OCCCCCC(=O)N4CCN(C)CC4)cc3OC)cccc21.Cl.Cl.

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

The InChIKey is QNFCNDLWIOZORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O5.2ClH/c1-7-44-27(3)39-36-29(12-11-13-32(36)44)37(46)40-30-17-16-28(25-33(30)48-6)38(47)42(5)31-18-15-26(2)24-34(31)49-23-10-8-9-14-35(45)43-21-19-41(4)20-22-43;;/h11-13,15-18,24-25H,7-10,14,19-23H2,1-6H3,(H,40,46);2*1H.

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

1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride has a molecular weight of 741.76 g/mol, XLogP of 6.77, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 18354882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).