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

C13H15Cl2N3O — CID 113459123

IUPAC2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(C(C)Cl)nc2c(Cl)cccc21
InChIInChI=1S/C13H15Cl2N3O/c1-7(14)12-17-11-9(15)5-4-6-10(11)18(12)8(2)13(19)16-3/h4-8H,1-3H3,(H,16,19)
InChIKeyVHAACPPHVWYSLE-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.30
Rot. Bonds3

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

2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide (PubChem CID 113459123) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
PubChem CID113459123
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(C(C)Cl)nc2c(Cl)cccc21
InChIInChI=1S/C13H15Cl2N3O/c1-7(14)12-17-11-9(15)5-4-6-10(11)18(12)8(2)13(19)16-3/h4-8H,1-3H3,(H,16,19)
InChIKeyVHAACPPHVWYSLE-UHFFFAOYSA-N
XLogP3.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.30
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-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 61467682
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
4-chloro-2-(1-chloroethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 104838172
methyl 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]propanoate
CID 61499707
4-chloro-2-(1-chloroethyl)-1-(1-thiophen-2-ylethyl)benzimidazole
CID 104837676
4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838352
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea
CID 104838601
4-chloro-2-(1-chloroethyl)-1-(2-chlorophenyl)benzimidazole
CID 104837537
2-(2-amino-4-fluorobenzimidazol-1-yl)-N-methylpropanamide
CID 54950785
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide
CID 103593496
4-chloro-2-(1-chloroethyl)-1-(2,6-dibromophenyl)benzimidazole
CID 107601557

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide?
The IUPAC name of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide (CID 113459123) is 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide.
What is the SMILES notation for 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide?
The canonical SMILES for 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide is CNC(=O)C(C)n1c(C(C)Cl)nc2c(Cl)cccc21.
What is the InChIKey of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide?
The InChIKey is VHAACPPHVWYSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-7(14)12-17-11-9(15)5-4-6-10(11)18(12)8(2)13(19)16-3/h4-8H,1-3H3,(H,16,19).
What are the key properties of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide?
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide has a molecular weight of 300.19 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 113459123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).