2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide

C14H15ClN4O — CID 104719404

IUPAC2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C14H15ClN4O/c1-2-17-13(20)9-19-11-5-3-4-10(8-16)14(11)18-12(19)6-7-15/h3-5H,2,6-7,9H2,1H3,(H,17,20)
InChIKeyQSJHMMIOVIFMGH-UHFFFAOYSA-N
MW290.75 g/mol
LogP1.83
Rot. Bonds5

About 2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide

2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide (PubChem CID 104719404) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide
PubChem CID104719404
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C14H15ClN4O/c1-2-17-13(20)9-19-11-5-3-4-10(8-16)14(11)18-12(19)6-7-15/h3-5H,2,6-7,9H2,1H3,(H,17,20)
InChIKeyQSJHMMIOVIFMGH-UHFFFAOYSA-N
XLogP1.83
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
CID 104719349
2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
CID 104763364
2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
CID 104719797
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719840
2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719292
2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile
CID 104719626
2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719543
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 113459222
2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072
2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719729
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide (CID 104719404) is 2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide is CCNC(=O)Cn1c(CCCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide?
The InChIKey is QSJHMMIOVIFMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-2-17-13(20)9-19-11-5-3-4-10(8-16)14(11)18-12(19)6-7-15/h3-5H,2,6-7,9H2,1H3,(H,17,20).
What are the key properties of 2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide?
2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide has a molecular weight of 290.75 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide is sourced from PubChem (CID 104719404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).