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

C14H17Cl2N3O — CID 106278961

IUPAC3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H17Cl2N3O/c1-14(2,13(20)17-3)8-19-10-6-4-5-9(16)12(10)18-11(19)7-15/h4-6H,7-8H2,1-3H3,(H,17,20)
InChIKeyWTVJJPIKBJSNDY-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.20
Rot. Bonds4

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

3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide (PubChem CID 106278961) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide
PubChem CID106278961
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H17Cl2N3O/c1-14(2,13(20)17-3)8-19-10-6-4-5-9(16)12(10)18-11(19)7-15/h4-6H,7-8H2,1-3H3,(H,17,20)
InChIKeyWTVJJPIKBJSNDY-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 104837914
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 104837307
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 113459222
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide
CID 104838622
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 104838625
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097695
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
4-chloro-2-(chloromethyl)-1-(2-pyridin-2-ylethyl)benzimidazole
CID 104837353
2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836709
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide (CID 106278961) is 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)Cn1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide?
The InChIKey is WTVJJPIKBJSNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-14(2,13(20)17-3)8-19-10-6-4-5-9(16)12(10)18-11(19)7-15/h4-6H,7-8H2,1-3H3,(H,17,20).
What are the key properties of 3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide?
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide has a molecular weight of 314.22 g/mol, XLogP of 3.20, 4 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,2,2-trimethylpropanamide is sourced from PubChem (CID 106278961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).