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

C14H17Cl2N3O — CID 104838622

IUPAC2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H17Cl2N3O/c1-3-18(4-2)13(20)9-19-11-7-5-6-10(16)14(11)17-12(19)8-15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyGBQYACHDWIVDPJ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.30
Rot. Bonds5

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

2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide (PubChem CID 104838622) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide
PubChem CID104838622
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H17Cl2N3O/c1-3-18(4-2)13(20)9-19-11-7-5-6-10(16)14(11)17-12(19)8-15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyGBQYACHDWIVDPJ-UHFFFAOYSA-N
XLogP3.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 104837307
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]-N-ethylpropanamide
CID 113459222
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide
CID 82332381
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide
CID 106278961
1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 104837914
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide
CID 103593940
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062
4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113459146
4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
CID 104837726

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide (CID 104838622) is 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide?
The InChIKey is GBQYACHDWIVDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-3-18(4-2)13(20)9-19-11-7-5-6-10(16)14(11)17-12(19)8-15/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide?
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide has a molecular weight of 314.22 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 104838622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).