N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C12H19N3O — CID 90639977

IUPACN-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCCCCNC(=O)C1CCc2nc[nH]c2C1
InChIInChI=1S/C12H19N3O/c1-2-3-6-13-12(16)9-4-5-10-11(7-9)15-8-14-10/h8-9H,2-7H2,1H3,(H,13,16)(H,14,15)
InChIKeyXWEPJUQWZNEMGJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.43
Rot. Bonds4

About N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 90639977) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID90639977
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCCCCNC(=O)C1CCc2nc[nH]c2C1
InChIInChI=1S/C12H19N3O/c1-2-3-6-13-12(16)9-4-5-10-11(7-9)15-8-14-10/h8-9H,2-7H2,1H3,(H,13,16)(H,14,15)
InChIKeyXWEPJUQWZNEMGJ-UHFFFAOYSA-N
XLogP1.43
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662860
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 91628369
N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90639994
(5R)-N-(2-phenoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100661224
N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640134
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640015
N-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640012
(5S)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100660418
N-cyclohexyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640002
N-[(1-ethyl-2-oxo-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 138035232
N-[(2-ethoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640228
N-(4-hydroxycyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 121167007

Frequently Asked Questions

What is the IUPAC name of N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 90639977) is N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is CCCCNC(=O)C1CCc2nc[nH]c2C1.
What is the InChIKey of N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is XWEPJUQWZNEMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-3-6-13-12(16)9-4-5-10-11(7-9)15-8-14-10/h8-9H,2-7H2,1H3,(H,13,16)(H,14,15).
What are the key properties of N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 221.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90639977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).