3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide

C13H14Cl3N3O — CID 106097692

IUPAC3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(CCl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H14Cl3N3O/c1-13(2,5-11(17)20)19-10-4-8(16)7(15)3-9(10)18-12(19)6-14/h3-4H,5-6H2,1-2H3,(H2,17,20)
InChIKeyWGMIMVIWAVAXFY-UHFFFAOYSA-N
MW334.63 g/mol
LogP3.69
Rot. Bonds4

About 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide

3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide (PubChem CID 106097692) has the molecular formula C13H14Cl3N3O and a molecular weight of 334.63 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
PubChem CID106097692
Molecular FormulaC13H14Cl3N3O
Molecular Weight334.63 g/mol
Exact Mass333.02
IUPAC Name3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(CCl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H14Cl3N3O/c1-13(2,5-11(17)20)19-10-4-8(16)7(15)3-9(10)18-12(19)6-14/h3-4H,5-6H2,1-2H3,(H2,17,20)
InChIKeyWGMIMVIWAVAXFY-UHFFFAOYSA-N
XLogP3.69
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.63
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097630
3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide
CID 106097662
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097695
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-2-methylpropanamide
CID 66111023
3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide
CID 106097646
3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106097995
6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole
CID 106330381
3-(5-amino-2-tert-butylbenzimidazol-1-yl)-3-methylbutanamide
CID 106098514
3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide
CID 106097670
2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate
CID 83203162
3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106098518
3-(2-amino-7-chlorobenzimidazol-1-yl)-3-methylbutanamide
CID 114143050

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide?
The IUPAC name of 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide (CID 106097692) is 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide.
What is the SMILES notation for 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide?
The canonical SMILES for 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide is CC(C)(CC(N)=O)n1c(CCl)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide?
The InChIKey is WGMIMVIWAVAXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3N3O/c1-13(2,5-11(17)20)19-10-4-8(16)7(15)3-9(10)18-12(19)6-14/h3-4H,5-6H2,1-2H3,(H2,17,20).
What are the key properties of 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide?
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide has a molecular weight of 334.63 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 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 106097692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).