2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide

C15H17ClN4O — CID 104715559

IUPAC2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)n1c(CCCl)nc2ccc(C#N)cc21
InChIInChI=1S/C15H17ClN4O/c1-3-18-15(21)10(2)20-13-8-11(9-17)4-5-12(13)19-14(20)6-7-16/h4-5,8,10H,3,6-7H2,1-2H3,(H,18,21)
InChIKeyDPCNJYXGLXAKCH-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.39
Rot. Bonds5

About 2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide

2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide (PubChem CID 104715559) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide
PubChem CID104715559
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)n1c(CCCl)nc2ccc(C#N)cc21
InChIInChI=1S/C15H17ClN4O/c1-3-18-15(21)10(2)20-13-8-11(9-17)4-5-12(13)19-14(20)6-7-16/h4-5,8,10H,3,6-7H2,1-2H3,(H,18,21)
InChIKeyDPCNJYXGLXAKCH-UHFFFAOYSA-N
XLogP2.39
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.39
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

1-[(1-Methylbenzimidazol-2-yl)methyl]-3-(4-methylphenyl)urea
CID 4798604
5-(1,5,6-trimethyl-1H-1,3-benzimidazol-2-yl)-2(1H)-pyridinone
CID 2768966
N-cycloheptyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 4520672
N-[3-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]propyl]acetamide
CID 4753644
N-[2-(1-benzylbenzimidazol-2-yl)ethyl]propanamide
CID 718241
2-methyl-N-{2-[1-(2-phenylethyl)-1H-benzimidazol-2-yl]ethyl}propanamide
CID 955335
N-tert-butyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]butanamide
CID 53382973
N-(3,4-dimethylphenyl)-2-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]acetamide
CID 6109696
(5-methyl-1H-benzoimidazol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 10083861
1-[5-aminomethyl-1-(3-methyl-butyl)-1H-benzoimidazol-2-ylmethyl]-3-isopropyl-1,3-dihydro-benzoimidazol-2-one
CID 11675820
Pracinostat metabolite M1
CID 16068493
(E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 16068495

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide?
The IUPAC name of 2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide (CID 104715559) is 2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide.
What is the SMILES notation for 2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide?
The canonical SMILES for 2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide is CCNC(=O)C(C)n1c(CCCl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide?
The InChIKey is DPCNJYXGLXAKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-3-18-15(21)10(2)20-13-8-11(9-17)4-5-12(13)19-14(20)6-7-16/h4-5,8,10H,3,6-7H2,1-2H3,(H,18,21).
What are the key properties of 2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide?
2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide has a molecular weight of 304.78 g/mol, XLogP of 2.39, 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)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide is sourced from PubChem (CID 104715559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).