1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea

C14H15N3O2 — CID 86044549

IUPAC1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea
SMILESCCNC(=O)NC=C(C#N)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15N3O2/c1-3-16-14(19)17-9-12(8-15)13(18)11-6-4-10(2)5-7-11/h4-7,9H,3H2,1-2H3,(H2,16,17,19)
InChIKeyQTCNKNXEMRYKJV-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.90
Rot. Bonds4

About 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea

1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea (PubChem CID 86044549) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea
PubChem CID86044549
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea
SMILESCCNC(=O)NC=C(C#N)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15N3O2/c1-3-16-14(19)17-9-12(8-15)13(18)11-6-4-10(2)5-7-11/h4-7,9H,3H2,1-2H3,(H2,16,17,19)
InChIKeyQTCNKNXEMRYKJV-UHFFFAOYSA-N
XLogP1.90
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]-1H-pyrimidine-2,4-dione
CID 359100
1-Tert-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-methylurea
CID 70688921
4-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)benzonitrile
CID 2374298
4-(2,4-Dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylmethyl)-benzonitrile
CID 10082445
4-[3-(Dimethylamino)prop-2-enoyl]benzonitrile
CID 5714031
Ethanone, 2-(2-imidazolidinylidene)-1-(4-methylphenyl)-
CID 10655727
4-(5-benzoyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
CID 3665044
(Z)-3-(ethylamino)-2-[4-(trifluoromethyl)benzoyl]but-2-enenitrile
CID 22138586
3,3-Bis(ethylamino)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 23219596
(Z)-3-(methylamino)-2-[4-(trifluoromethyl)benzoyl]but-2-enenitrile
CID 69605901
(E)-3-(methylamino)-2-[4-(trifluoromethyl)benzoyl]but-2-enenitrile
CID 69605902
3-(Methylamino)-2-[4-(trifluoromethyl)benzoyl]but-2-enenitrile
CID 69605903

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea?
The IUPAC name of 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea (CID 86044549) is 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea.
What is the SMILES notation for 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea?
The canonical SMILES for 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea is CCNC(=O)NC=C(C#N)C(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea?
The InChIKey is QTCNKNXEMRYKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-16-14(19)17-9-12(8-15)13(18)11-6-4-10(2)5-7-11/h4-7,9H,3H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea?
1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea has a molecular weight of 257.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea is sourced from PubChem (CID 86044549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).