2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide

C13H15Cl2N3O — CID 113316294

IUPAC2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1c(C(C)Cl)nc2ccc(Cl)cc21
InChIInChI=1S/C13H15Cl2N3O/c1-3-16-12(19)7-18-11-6-9(15)4-5-10(11)17-13(18)8(2)14/h4-6,8H,3,7H2,1-2H3,(H,16,19)
InChIKeyMNLZFHNPTZRNIM-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.13
Rot. Bonds4

About 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide

2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide (PubChem CID 113316294) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide
PubChem CID113316294
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1c(C(C)Cl)nc2ccc(Cl)cc21
InChIInChI=1S/C13H15Cl2N3O/c1-3-16-12(19)7-18-11-6-9(15)4-5-10(11)17-13(18)8(2)14/h4-6,8H,3,7H2,1-2H3,(H,16,19)
InChIKeyMNLZFHNPTZRNIM-UHFFFAOYSA-N
XLogP3.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.13
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-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 115471241
2-[2-(1-chloroethyl)imidazo[4,5-c]pyridin-1-yl]-N-ethylacetamide
CID 79292094
3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278774
N-ethyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028648
N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide
CID 115357064
2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide
CID 115357062
1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole
CID 115470996
6-chloro-2-(1-chloroethyl)-1-(2-ethoxyethyl)benzimidazole
CID 113316296
6-chloro-2-(1-chloroethyl)-1-(2-methylsulfanylethyl)benzimidazole
CID 115471567
6-chloro-2-(1-chloroethyl)-1-(cyclopropylmethyl)benzimidazole
CID 115470751
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 115471116
3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide
CID 103593946

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide (CID 113316294) is 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide is CCNC(=O)Cn1c(C(C)Cl)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide?
The InChIKey is MNLZFHNPTZRNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-3-16-12(19)7-18-11-6-9(15)4-5-10(11)17-13(18)8(2)14/h4-6,8H,3,7H2,1-2H3,(H,16,19).
What are the key properties of 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide?
2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide has a molecular weight of 300.19 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide is sourced from PubChem (CID 113316294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).