3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide

C13H15Cl2N3O — CID 106097630

IUPAC3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C13H15Cl2N3O/c1-13(2,6-11(16)19)18-10-4-3-8(15)5-9(10)17-12(18)7-14/h3-5H,6-7H2,1-2H3,(H2,16,19)
InChIKeyLKBZZSZTOTXJJQ-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.04
Rot. Bonds4

About 3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide

3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide (PubChem CID 106097630) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
PubChem CID106097630
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C13H15Cl2N3O/c1-13(2,6-11(16)19)18-10-4-3-8(15)5-9(10)17-12(18)7-14/h3-5H,6-7H2,1-2H3,(H2,16,19)
InChIKeyLKBZZSZTOTXJJQ-UHFFFAOYSA-N
XLogP3.04
TPSA60.91 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 ≤ 53.04
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

3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097692
3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide
CID 106097662
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097695
5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole
CID 114174442
3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide
CID 106097646
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
3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106097995
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-2-methylpropanamide
CID 66111023
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 115470747
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethylurea
CID 83115048
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
CID 28819102

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide?
The IUPAC name of 3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide (CID 106097630) is 3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide.
What is the SMILES notation for 3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide?
The canonical SMILES for 3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide is CC(C)(CC(N)=O)n1c(CCl)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide?
The InChIKey is LKBZZSZTOTXJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-13(2,6-11(16)19)18-10-4-3-8(15)5-9(10)17-12(18)7-14/h3-5H,6-7H2,1-2H3,(H2,16,19).
What are the key properties of 3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide?
3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide has a molecular weight of 300.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 106097630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).