N-butyl-2H-benzimidazole-2-carboxamide

C12H15N3O — CID 89486650

IUPACN-butyl-2H-benzimidazole-2-carboxamide
SMILESCCCCNC(=O)C1N=c2ccccc2=N1
InChIInChI=1S/C12H15N3O/c1-2-3-8-13-12(16)11-14-9-6-4-5-7-10(9)15-11/h4-7,11H,2-3,8H2,1H3,(H,13,16)
InChIKeyHZPJIUFWXJMQFQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.18
Rot. Bonds4

About N-butyl-2H-benzimidazole-2-carboxamide

N-butyl-2H-benzimidazole-2-carboxamide (PubChem CID 89486650) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is N-butyl-2H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-2H-benzimidazole-2-carboxamide
PubChem CID89486650
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC NameN-butyl-2H-benzimidazole-2-carboxamide
SMILESCCCCNC(=O)C1N=c2ccccc2=N1
InChIInChI=1S/C12H15N3O/c1-2-3-8-13-12(16)11-14-9-6-4-5-7-10(9)15-11/h4-7,11H,2-3,8H2,1H3,(H,13,16)
InChIKeyHZPJIUFWXJMQFQ-UHFFFAOYSA-N
XLogP0.18
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.18
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-2H-benzimidazole-2-carboxamide?
The IUPAC name of N-butyl-2H-benzimidazole-2-carboxamide (CID 89486650) is N-butyl-2H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-butyl-2H-benzimidazole-2-carboxamide?
The canonical SMILES for N-butyl-2H-benzimidazole-2-carboxamide is CCCCNC(=O)C1N=c2ccccc2=N1.
What is the InChIKey of N-butyl-2H-benzimidazole-2-carboxamide?
The InChIKey is HZPJIUFWXJMQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-3-8-13-12(16)11-14-9-6-4-5-7-10(9)15-11/h4-7,11H,2-3,8H2,1H3,(H,13,16).
What are the key properties of N-butyl-2H-benzimidazole-2-carboxamide?
N-butyl-2H-benzimidazole-2-carboxamide has a molecular weight of 217.27 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2H-benzimidazole-2-carboxamide is sourced from PubChem (CID 89486650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).