N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide

C19H21N3O — CID 71307854

IUPACN-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1
InChIInChI=1S/C19H21N3O/c1-3-4-10-20-19(23)15-8-9-18-17(12-15)21-13-22(18)16-7-5-6-14(2)11-16/h5-9,11-13H,3-4,10H2,1-2H3,(H,20,23)
InChIKeyHRMLSJOOVOPFAD-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.86
Rot. Bonds5

About N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide

N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide (PubChem CID 71307854) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide
PubChem CID71307854
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC NameN-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1
InChIInChI=1S/C19H21N3O/c1-3-4-10-20-19(23)15-8-9-18-17(12-15)21-13-22(18)16-7-5-6-14(2)11-16/h5-9,11-13H,3-4,10H2,1-2H3,(H,20,23)
InChIKeyHRMLSJOOVOPFAD-UHFFFAOYSA-N
XLogP3.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1-(3-methylphenyl)benzimidazole-5-carboxamide?
The IUPAC name of N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide (CID 71307854) is N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide is CCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1.
What is the InChIKey of N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide?
The InChIKey is HRMLSJOOVOPFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-3-4-10-20-19(23)15-8-9-18-17(12-15)21-13-22(18)16-7-5-6-14(2)11-16/h5-9,11-13H,3-4,10H2,1-2H3,(H,20,23).
What are the key properties of N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide?
N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(3-methylphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 71307854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).