1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea

C19H21N3O3 — CID 3325887

IUPAC1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(CCC#N)Cc2ccccc2)c(OC)c1
InChIInChI=1S/C19H21N3O3/c1-24-16-9-10-17(18(13-16)25-2)21-19(23)22(12-6-11-20)14-15-7-4-3-5-8-15/h3-5,7-10,13H,6,12,14H2,1-2H3,(H,21,23)
InChIKeyDGWQGWKPHCBGBD-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.65
Rot. Bonds7

About 1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea

1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea (PubChem CID 3325887) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
PubChem CID3325887
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(CCC#N)Cc2ccccc2)c(OC)c1
InChIInChI=1S/C19H21N3O3/c1-24-16-9-10-17(18(13-16)25-2)21-19(23)22(12-6-11-20)14-15-7-4-3-5-8-15/h3-5,7-10,13H,6,12,14H2,1-2H3,(H,21,23)
InChIKeyDGWQGWKPHCBGBD-UHFFFAOYSA-N
XLogP3.65
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide
CID 42699861
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
N'-benzyl-N-(2,4-dimethoxyphenyl)-N'-ethylpropanediamide
CID 108947379
1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea
CID 2812361
3-[benzyl(ethyl)amino]-N-(2,4-dimethoxyphenyl)propanamide
CID 4284031
N-benzyl-3-(2,4-dimethoxyanilino)-N-ethylpropanamide
CID 109022967
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 4110555
3-[benzyl(ethyl)amino]-N-(2,4-dimethoxyphenyl)propanamide;oxalic acid
CID 171154507
1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea
CID 3325886
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
CID 154422073
N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4043329

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea?
The IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea (CID 3325887) is 1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)N(CCC#N)Cc2ccccc2)c(OC)c1.
What is the InChIKey of 1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea?
The InChIKey is DGWQGWKPHCBGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-24-16-9-10-17(18(13-16)25-2)21-19(23)22(12-6-11-20)14-15-7-4-3-5-8-15/h3-5,7-10,13H,6,12,14H2,1-2H3,(H,21,23).
What are the key properties of 1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea?
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 339.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 3325887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).