N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide

C24H27N5O3 — CID 24781918

IUPACN-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCCOC
InChIInChI=1S/C24H27N5O3/c1-3-4-11-26-22(30)19-9-10-21-20(15-19)27-24(29(21)12-6-13-32-2)28-23(31)18-8-5-7-17(14-18)16-25/h5,7-10,14-15H,3-4,6,11-13H2,1-2H3,(H,26,30)(H,27,28,31)
InChIKeyKBZVYTQIKLZGJT-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.73
Rot. Bonds10

About N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide

N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide (PubChem CID 24781918) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
PubChem CID24781918
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC NameN-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCCOC
InChIInChI=1S/C24H27N5O3/c1-3-4-11-26-22(30)19-9-10-21-20(15-19)27-24(29(21)12-6-13-32-2)28-23(31)18-8-5-7-17(14-18)16-25/h5,7-10,14-15H,3-4,6,11-13H2,1-2H3,(H,26,30)(H,27,28,31)
InChIKeyKBZVYTQIKLZGJT-UHFFFAOYSA-N
XLogP3.73
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The IUPAC name of N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide (CID 24781918) is N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide is CCCCNC(=O)c1ccc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCCOC.
What is the InChIKey of N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The InChIKey is KBZVYTQIKLZGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-3-4-11-26-22(30)19-9-10-21-20(15-19)27-24(29(21)12-6-13-32-2)28-23(31)18-8-5-7-17(14-18)16-25/h5,7-10,14-15H,3-4,6,11-13H2,1-2H3,(H,26,30)(H,27,28,31).
What are the key properties of N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-cyanobenzoyl)amino]-1-(3-methoxypropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 24781918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).