3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide

C15H19ClFN3O — CID 103593946

IUPAC3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(C(C)Cl)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H19ClFN3O/c1-4-18-14(21)5-6-20-13-7-9(2)11(17)8-12(13)19-15(20)10(3)16/h7-8,10H,4-6H2,1-3H3,(H,18,21)
InChIKeyDIYGYPMGHRGBRF-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.31
Rot. Bonds5

About 3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide

3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide (PubChem CID 103593946) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide
PubChem CID103593946
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(C(C)Cl)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H19ClFN3O/c1-4-18-14(21)5-6-20-13-7-9(2)11(17)8-12(13)19-15(20)10(3)16/h7-8,10H,4-6H2,1-3H3,(H,18,21)
InChIKeyDIYGYPMGHRGBRF-UHFFFAOYSA-N
XLogP3.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.31
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

2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate
CID 103593935
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole
CID 103594025
2-(1-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593825
2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide
CID 113316294
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole
CID 103594085
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide
CID 103593496
3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 103593840
5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 103593783
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 103593730
3-(2-amino-5-fluoro-6-methylbenzimidazol-1-yl)-N-cyclopropylpropanamide
CID 103593026

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide?
The IUPAC name of 3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide (CID 103593946) is 3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide is CCNC(=O)CCn1c(C(C)Cl)nc2cc(F)c(C)cc21.
What is the InChIKey of 3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide?
The InChIKey is DIYGYPMGHRGBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-4-18-14(21)5-6-20-13-7-9(2)11(17)8-12(13)19-15(20)10(3)16/h7-8,10H,4-6H2,1-3H3,(H,18,21).
What are the key properties of 3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide?
3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide has a molecular weight of 311.79 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide is sourced from PubChem (CID 103593946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).