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

C14H17Cl2N3O — CID 115471241

IUPAC2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)n1c(C(C)Cl)nc2ccc(Cl)cc21
InChIInChI=1S/C14H17Cl2N3O/c1-4-17-14(20)9(3)19-12-7-10(16)5-6-11(12)18-13(19)8(2)15/h5-9H,4H2,1-3H3,(H,17,20)
InChIKeyYWVPUSUZDIAGQC-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.69
Rot. Bonds4

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

2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide (PubChem CID 115471241) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide
PubChem CID115471241
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)n1c(C(C)Cl)nc2ccc(Cl)cc21
InChIInChI=1S/C14H17Cl2N3O/c1-4-17-14(20)9(3)19-12-7-10(16)5-6-11(12)18-13(19)8(2)15/h5-9H,4H2,1-3H3,(H,17,20)
InChIKeyYWVPUSUZDIAGQC-UHFFFAOYSA-N
XLogP3.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.69
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

ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate
CID 115471261
2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide
CID 62533908
2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide
CID 113316294
2-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N-propylpropanamide
CID 115471248
2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide
CID 61478328
2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112330
6-chloro-2-(1-chloroethyl)-1-(dicyclopropylmethyl)benzimidazole
CID 115471255
6-chloro-2-(1-chloroethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole
CID 115471645
3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278774
6-chloro-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole
CID 115471085
methyl 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]propanoate
CID 62376529
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide
CID 103593496

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide?
The IUPAC name of 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide (CID 115471241) is 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide.
What is the SMILES notation for 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide?
The canonical SMILES for 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide is CCNC(=O)C(C)n1c(C(C)Cl)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide?
The InChIKey is YWVPUSUZDIAGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-4-17-14(20)9(3)19-12-7-10(16)5-6-11(12)18-13(19)8(2)15/h5-9H,4H2,1-3H3,(H,17,20).
What are the key properties of 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide?
2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide has a molecular weight of 314.22 g/mol, XLogP of 3.69, 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-ethylpropanamide is sourced from PubChem (CID 115471241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).