N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C32H47N5O — CID 58770907

IUPACN,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccc2nc(-c3ccc(N(C)C)cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C32H47N5O/c1-5-7-22-36(23-8-6-2)32(38)27-15-18-29-30(25-27)37(24-12-21-35-19-10-9-11-20-35)31(33-29)26-13-16-28(17-14-26)34(3)4/h13-18,25H,5-12,19-24H2,1-4H3
InChIKeyBMLRYEDWXWSURD-UHFFFAOYSA-N
MW517.76 g/mol
LogP6.69
Rot. Bonds13

About N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 58770907) has the molecular formula C32H47N5O and a molecular weight of 517.76 g/mol. Its IUPAC name is N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID58770907
Molecular FormulaC32H47N5O
Molecular Weight517.76 g/mol
Exact Mass517.38
IUPAC NameN,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccc2nc(-c3ccc(N(C)C)cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C32H47N5O/c1-5-7-22-36(23-8-6-2)32(38)27-15-18-29-30(25-27)37(24-12-21-35-19-10-9-11-20-35)31(33-29)26-13-16-28(17-14-26)34(3)4/h13-18,25H,5-12,19-24H2,1-4H3
InChIKeyBMLRYEDWXWSURD-UHFFFAOYSA-N
XLogP6.69
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

N,N-dibutyl-2-[4-(diethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770884
N,N-dibutyl-2-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770998
3-[3-(azepan-1-yl)propyl]-N,N-dibutyl-2-(3-nitrophenyl)benzimidazole-5-carboxamide
CID 143059864
N,N-dibutyl-3-(3-piperidin-1-ylpropyl)-2-propylbenzimidazole-5-carboxamide
CID 58770936
N,N-dibutyl-3-(3-piperidin-1-ylpropyl)-2-propan-2-ylbenzimidazole-5-carboxamide
CID 58771123
2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 147811307
N,N-dibutyl-3-(3-piperidin-1-ylpropyl)-2-(pyridin-3-ylamino)benzimidazole-5-carboxamide
CID 59695492
N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695186
N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 143059904
2-(1H-imidazol-5-yl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770958
2-cyclohexyl-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770902
2-(2-cyclopentylethyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770919

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 58770907) is N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is CCCCN(CCCC)C(=O)c1ccc2nc(-c3ccc(N(C)C)cc3)n(CCCN3CCCCC3)c2c1.
What is the InChIKey of N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is BMLRYEDWXWSURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O/c1-5-7-22-36(23-8-6-2)32(38)27-15-18-29-30(25-27)37(24-12-21-35-19-10-9-11-20-35)31(33-29)26-13-16-28(17-14-26)34(3)4/h13-18,25H,5-12,19-24H2,1-4H3.
What are the key properties of N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 517.76 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 58770907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).