2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide

C34H50N6O2 — CID 25217225

IUPAC2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
SMILESCC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCN(C)CC2)cc1
InChIInChI=1S/C34H50N6O2/c1-25(2)14-18-39(19-15-26(3)4)33(42)29-10-13-31-32(24-29)40(17-7-16-38-22-20-37(6)21-23-38)34(36-31)35-30-11-8-28(9-12-30)27(5)41/h8-13,24-26H,7,14-23H2,1-6H3,(H,35,36)
InChIKeyMJSDAAXHDSFRKD-UHFFFAOYSA-N
MW574.81 g/mol
LogP6.15
Rot. Bonds14

About 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide

2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide (PubChem CID 25217225) has the molecular formula C34H50N6O2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
PubChem CID25217225
Molecular FormulaC34H50N6O2
Molecular Weight574.81 g/mol
Exact Mass574.40
IUPAC Name2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
SMILESCC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCN(C)CC2)cc1
InChIInChI=1S/C34H50N6O2/c1-25(2)14-18-39(19-15-26(3)4)33(42)29-10-13-31-32(24-29)40(17-7-16-38-22-20-37(6)21-23-38)34(36-31)35-30-11-8-28(9-12-30)27(5)41/h8-13,24-26H,7,14-23H2,1-6H3,(H,35,36)
InChIKeyMJSDAAXHDSFRKD-UHFFFAOYSA-N
XLogP6.15
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide (CID 25217225) is 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide is CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCN(C)CC2)cc1.
What is the InChIKey of 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?
The InChIKey is MJSDAAXHDSFRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O2/c1-25(2)14-18-39(19-15-26(3)4)33(42)29-10-13-31-32(24-29)40(17-7-16-38-22-20-37(6)21-23-38)34(36-31)35-30-11-8-28(9-12-30)27(5)41/h8-13,24-26H,7,14-23H2,1-6H3,(H,35,36).
What are the key properties of 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide?
2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide has a molecular weight of 574.81 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 25217225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).