2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide

C29H40N4O2 — CID 58771124

IUPAC2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCC(=O)c1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc1
InChIInChI=1S/C29H40N4O2/c1-20(2)13-17-32(18-14-21(3)4)29(35)25-11-12-26-27(19-25)33(16-6-15-30)28(31-26)24-9-7-23(8-10-24)22(5)34/h7-12,19-21H,6,13-18,30H2,1-5H3
InChIKeyKYAALCZGXLTUKT-UHFFFAOYSA-N
MW476.67 g/mol
LogP5.79
Rot. Bonds12

About 2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide

2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide (PubChem CID 58771124) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
PubChem CID58771124
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCC(=O)c1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc1
InChIInChI=1S/C29H40N4O2/c1-20(2)13-17-32(18-14-21(3)4)29(35)25-11-12-26-27(19-25)33(16-6-15-30)28(31-26)24-9-7-23(8-10-24)22(5)34/h7-12,19-21H,6,13-18,30H2,1-5H3
InChIKeyKYAALCZGXLTUKT-UHFFFAOYSA-N
XLogP5.79
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide (CID 58771124) is 2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide is CC(=O)c1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide?
The InChIKey is KYAALCZGXLTUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-20(2)13-17-32(18-14-21(3)4)29(35)25-11-12-26-27(19-25)33(16-6-15-30)28(31-26)24-9-7-23(8-10-24)22(5)34/h7-12,19-21H,6,13-18,30H2,1-5H3.
What are the key properties of 2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide?
2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide has a molecular weight of 476.67 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 58771124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).