1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea

C18H19N3O — CID 2812361

IUPAC1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(CCC#N)Cc2ccccc2)cc1
InChIInChI=1S/C18H19N3O/c1-15-8-10-17(11-9-15)20-18(22)21(13-5-12-19)14-16-6-3-2-4-7-16/h2-4,6-11H,5,13-14H2,1H3,(H,20,22)
InChIKeyZENHEBYYCOUDNX-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.94
Rot. Bonds5

About 1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea

1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea (PubChem CID 2812361) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea
PubChem CID2812361
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(CCC#N)Cc2ccccc2)cc1
InChIInChI=1S/C18H19N3O/c1-15-8-10-17(11-9-15)20-18(22)21(13-5-12-19)14-16-6-3-2-4-7-16/h2-4,6-11H,5,13-14H2,1H3,(H,20,22)
InChIKeyZENHEBYYCOUDNX-UHFFFAOYSA-N
XLogP3.94
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoate
CID 6930575
1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea
CID 3325886
1-benzyl-3-phenyl-1-propylurea
CID 78786424
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
CID 3325887
N-benzyl-N-(2-cyanoethyl)butanamide
CID 43911640
1-benzyl-1-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)urea
CID 23931180
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
CID 4685266
1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 110896720
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
N,N'-dibenzyl-N,N'-bis(2-cyanoethyl)decanediamide
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1-(2-aminoethyl)-1-benzyl-3-(4-fluorophenyl)urea
CID 61014415

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea (CID 2812361) is 1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N(CCC#N)Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea?
The InChIKey is ZENHEBYYCOUDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-15-8-10-17(11-9-15)20-18(22)21(13-5-12-19)14-16-6-3-2-4-7-16/h2-4,6-11H,5,13-14H2,1H3,(H,20,22).
What are the key properties of 1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea?
1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea has a molecular weight of 293.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 2812361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).