2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide

C14H15ClN4O — CID 104719592

IUPAC2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C(C)(C)C(N)=O
InChIInChI=1S/C14H15ClN4O/c1-8(15)12-18-11-9(7-16)5-4-6-10(11)19(12)14(2,3)13(17)20/h4-6,8H,1-3H3,(H2,17,20)
InChIKeyNKXNIZUMMRNZTK-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.43
Rot. Bonds3

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

2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide (PubChem CID 104719592) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
PubChem CID104719592
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C(C)(C)C(N)=O
InChIInChI=1S/C14H15ClN4O/c1-8(15)12-18-11-9(7-16)5-4-6-10(11)19(12)14(2,3)13(17)20/h4-6,8H,1-3H3,(H2,17,20)
InChIKeyNKXNIZUMMRNZTK-UHFFFAOYSA-N
XLogP2.43
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.43
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

3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278756
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104719632
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide
CID 115509407
2-(1-chloroethyl)-1-(3-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719265
2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719749
2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719392
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 114548704
2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile
CID 106259225
2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile
CID 106382655

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide (CID 104719592) is 2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide is CC(Cl)c1nc2c(C#N)cccc2n1C(C)(C)C(N)=O.
What is the InChIKey of 2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide?
The InChIKey is NKXNIZUMMRNZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-8(15)12-18-11-9(7-16)5-4-6-10(11)19(12)14(2,3)13(17)20/h4-6,8H,1-3H3,(H2,17,20).
What are the key properties of 2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide?
2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide has a molecular weight of 290.75 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 104719592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).