4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide

C16H20ClN3O — CID 79377840

IUPAC4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide
SMILESCC(Cl)c1nc2ccccc2n1CCCC(=O)NC1CC1
InChIInChI=1S/C16H20ClN3O/c1-11(17)16-19-13-5-2-3-6-14(13)20(16)10-4-7-15(21)18-12-8-9-12/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,18,21)
InChIKeyACUWXSOGCXIPHW-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.39
Rot. Bonds6

About 4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide

4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide (PubChem CID 79377840) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide
PubChem CID79377840
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide
SMILESCC(Cl)c1nc2ccccc2n1CCCC(=O)NC1CC1
InChIInChI=1S/C16H20ClN3O/c1-11(17)16-19-13-5-2-3-6-14(13)20(16)10-4-7-15(21)18-12-8-9-12/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,18,21)
InChIKeyACUWXSOGCXIPHW-UHFFFAOYSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-(2-ethylbenzimidazol-1-yl)propanamide
CID 115602213
2-[2-(1-acetamidoethyl)benzimidazol-1-yl]-N-cyclopropylacetamide
CID 17029875
N-cyclopropyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 7755737
2-[2-(1-chloroethyl)benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 43667741
2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 43667749
2-[2-[(1R)-1-acetamidoethyl]benzimidazol-1-yl]-N-cyclopentylacetamide
CID 39730168
N-[(1S)-1-(1-pentylbenzimidazol-2-yl)ethyl]butanamide
CID 7023923
2-(1-chloroethyl)-1-(cyclobutylmethyl)benzimidazole
CID 43667459
N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]cyclopropanecarboxamide
CID 16969632
N-[[1-[2-(cyclopropylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-2-methylpropanamide
CID 17029056
3-(2-ethylbenzimidazol-1-yl)-N-(4-methoxycyclohexyl)propanamide
CID 90647636
5-[2-[1-(dimethylamino)ethyl]benzimidazol-1-yl]pentanoic acid
CID 82311950

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide?
The IUPAC name of 4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide (CID 79377840) is 4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide.
What is the SMILES notation for 4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide?
The canonical SMILES for 4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide is CC(Cl)c1nc2ccccc2n1CCCC(=O)NC1CC1.
What is the InChIKey of 4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide?
The InChIKey is ACUWXSOGCXIPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-11(17)16-19-13-5-2-3-6-14(13)20(16)10-4-7-15(21)18-12-8-9-12/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,18,21).
What are the key properties of 4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide?
4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide has a molecular weight of 305.81 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide is sourced from PubChem (CID 79377840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).