2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide

C32H42N6O2 — CID 59695235

IUPAC2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCn2ccnc2)cc1
InChIInChI=1S/C32H42N6O2/c1-23(2)13-18-37(19-14-24(3)4)31(40)27-9-12-29-30(21-27)38(17-6-16-36-20-15-33-22-36)32(35-29)34-28-10-7-26(8-11-28)25(5)39/h7-12,15,20-24H,6,13-14,16-19H2,1-5H3,(H,34,35)
InChIKeyZSAORTDVIILHPD-UHFFFAOYSA-N
MW542.73 g/mol
LogP6.80
Rot. Bonds14

About 2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide

2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide (PubChem CID 59695235) has the molecular formula C32H42N6O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
PubChem CID59695235
Molecular FormulaC32H42N6O2
Molecular Weight542.73 g/mol
Exact Mass542.34
IUPAC Name2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCn2ccnc2)cc1
InChIInChI=1S/C32H42N6O2/c1-23(2)13-18-37(19-14-24(3)4)31(40)27-9-12-29-30(21-27)38(17-6-16-36-20-15-33-22-36)32(35-29)34-28-10-7-26(8-11-28)25(5)39/h7-12,15,20-24H,6,13-14,16-19H2,1-5H3,(H,34,35)
InChIKeyZSAORTDVIILHPD-UHFFFAOYSA-N
XLogP6.80
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
CID 10031115
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride
CID 10031401
2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695299
2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695496
N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695210
2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 58771124
3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 59695289
3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 59695064
N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide
CID 142936803
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate
CID 59695207
3-butyl-2-[2-[formyl(methyl)amino]ethylamino]-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 142936690
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide (CID 59695235) is 2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide is CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCn2ccnc2)cc1.
What is the InChIKey of 2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide?
The InChIKey is ZSAORTDVIILHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O2/c1-23(2)13-18-37(19-14-24(3)4)31(40)27-9-12-29-30(21-27)38(17-6-16-36-20-15-33-22-36)32(35-29)34-28-10-7-26(8-11-28)25(5)39/h7-12,15,20-24H,6,13-14,16-19H2,1-5H3,(H,34,35).
What are the key properties of 2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide?
2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide has a molecular weight of 542.73 g/mol, XLogP of 6.80, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59695235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).