2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C35H52N4O — CID 147811307

IUPAC2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCCc1cc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)ccc1C
InChIInChI=1S/C35H52N4O/c1-7-29-24-30(13-12-28(29)6)34-36-32-15-14-31(35(40)38(22-16-26(2)3)23-17-27(4)5)25-33(32)39(34)21-11-20-37-18-9-8-10-19-37/h12-15,24-27H,7-11,16-23H2,1-6H3
InChIKeyHNKWFPVZUUXUOF-UHFFFAOYSA-N
MW544.83 g/mol
LogP7.98
Rot. Bonds13

About 2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 147811307) has the molecular formula C35H52N4O and a molecular weight of 544.83 g/mol. Its IUPAC name is 2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID147811307
Molecular FormulaC35H52N4O
Molecular Weight544.83 g/mol
Exact Mass544.41
IUPAC Name2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCCc1cc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)ccc1C
InChIInChI=1S/C35H52N4O/c1-7-29-24-30(13-12-28(29)6)34-36-32-15-14-31(35(40)38(22-16-26(2)3)23-17-27(4)5)25-33(32)39(34)21-11-20-37-18-9-8-10-19-37/h12-15,24-27H,7-11,16-23H2,1-6H3
InChIKeyHNKWFPVZUUXUOF-UHFFFAOYSA-N
XLogP7.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.83
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-imidazol-5-yl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770958
N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 143059904
N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770907
2-cyclohexyl-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770902
N,N-dibutyl-2-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770998
N,N-dibutyl-2-[4-(diethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770884
2-(2-cyclopentylethyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770919
2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 71105522
N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695104
N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 163839893
N,N-dibutyl-3-(3-piperidin-1-ylpropyl)-2-propan-2-ylbenzimidazole-5-carboxamide
CID 58771123
2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 58771124

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 147811307) is 2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is CCc1cc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)ccc1C.
What is the InChIKey of 2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is HNKWFPVZUUXUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N4O/c1-7-29-24-30(13-12-28(29)6)34-36-32-15-14-31(35(40)38(22-16-26(2)3)23-17-27(4)5)25-33(32)39(34)21-11-20-37-18-9-8-10-19-37/h12-15,24-27H,7-11,16-23H2,1-6H3.
What are the key properties of 2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 544.83 g/mol, XLogP of 7.98, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 147811307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).