2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C32H46N4O2 — CID 58770930

IUPAC2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C32H46N4O2/c1-24(2)22-35(23-25(3)4)32(37)27-12-15-29-30(21-27)36(19-9-18-34-16-7-6-8-17-34)31(33-29)20-26-10-13-28(38-5)14-11-26/h10-15,21,24-25H,6-9,16-20,22-23H2,1-5H3
InChIKeyINKZXSUMQDAMRQ-UHFFFAOYSA-N
MW518.75 g/mol
LogP6.27
Rot. Bonds12

About 2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 58770930) has the molecular formula C32H46N4O2 and a molecular weight of 518.75 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID58770930
Molecular FormulaC32H46N4O2
Molecular Weight518.75 g/mol
Exact Mass518.36
IUPAC Name2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C32H46N4O2/c1-24(2)22-35(23-25(3)4)32(37)27-12-15-29-30(21-27)36(19-9-18-34-16-7-6-8-17-34)31(33-29)20-26-10-13-28(38-5)14-11-26/h10-15,21,24-25H,6-9,16-20,22-23H2,1-5H3
InChIKeyINKZXSUMQDAMRQ-UHFFFAOYSA-N
XLogP6.27
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 58770898
methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate
CID 58770915
N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 58771021
2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide
CID 58771117
2-(2-cyclopentylethyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770919
2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695199
N,N-dibutyl-3-(3-piperidin-1-ylpropyl)-2-propylbenzimidazole-5-carboxamide
CID 58770936
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366
2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 71105522
2-cyclohexyl-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770902
N,N-dibutyl-3-(3-piperidin-1-ylpropyl)-2-propan-2-ylbenzimidazole-5-carboxamide
CID 58771123
N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 143059904

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 58770930) is 2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN2CCCCC2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is INKZXSUMQDAMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O2/c1-24(2)22-35(23-25(3)4)32(37)27-12-15-29-30(21-27)36(19-9-18-34-16-7-6-8-17-34)31(33-29)20-26-10-13-28(38-5)14-11-26/h10-15,21,24-25H,6-9,16-20,22-23H2,1-5H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 518.75 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 58770930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).