3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide

C13H15Cl2N3O — CID 113459222

IUPAC3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C13H15Cl2N3O/c1-2-16-12(19)6-7-18-10-5-3-4-9(15)13(10)17-11(18)8-14/h3-5H,2,6-8H2,1H3,(H,16,19)
InChIKeyOROXNDGRNHRWLA-UHFFFAOYSA-N
MW300.19 g/mol
LogP2.95
Rot. Bonds5

About 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide

3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide (PubChem CID 113459222) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide
PubChem CID113459222
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C13H15Cl2N3O/c1-2-16-12(19)6-7-18-10-5-3-4-9(15)13(10)17-11(18)8-14/h3-5H,2,6-8H2,1H3,(H,16,19)
InChIKeyOROXNDGRNHRWLA-UHFFFAOYSA-N
XLogP2.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.95
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

1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide
CID 104838622
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 104837307
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 104837684
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide
CID 106278961
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062
4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
CID 104837726
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 104838625
4-chloro-2-(chloromethyl)-1-(2-pyridin-2-ylethyl)benzimidazole
CID 104837353
4-chloro-2-(chloromethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837421

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide?
The IUPAC name of 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide (CID 113459222) is 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide is CCNC(=O)CCn1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide?
The InChIKey is OROXNDGRNHRWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-2-16-12(19)6-7-18-10-5-3-4-9(15)13(10)17-11(18)8-14/h3-5H,2,6-8H2,1H3,(H,16,19).
What are the key properties of 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide?
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide has a molecular weight of 300.19 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide is sourced from PubChem (CID 113459222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).