1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea

C15H20N2O2 — CID 177030216

IUPAC1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(N(C)C(=O)N(C)/C=C\C=O)cc1
InChIInChI=1S/C15H20N2O2/c1-12(2)13-6-8-14(9-7-13)17(4)15(19)16(3)10-5-11-18/h5-12H,1-4H3/b10-5-
InChIKeyXOZBOGLLQZOELS-YHYXMXQVSA-N
MW260.34 g/mol
LogP3.01
Rot. Bonds4

About 1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea

1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 177030216) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID177030216
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(N(C)C(=O)N(C)/C=C\C=O)cc1
InChIInChI=1S/C15H20N2O2/c1-12(2)13-6-8-14(9-7-13)17(4)15(19)16(3)10-5-11-18/h5-12H,1-4H3/b10-5-
InChIKeyXOZBOGLLQZOELS-YHYXMXQVSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(4-propan-2-ylphenyl)carbamoyl chloride
CID 115194451
N-methyl-2-oxo-N-(4-propan-2-ylphenyl)propanamide
CID 115175423
N-methyl-N-(4-propan-2-ylphenyl)-2-sulfanylacetamide
CID 115166992
methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate
CID 115142231
2-(ethylamino)-N-methyl-N-(4-propan-2-ylphenyl)acetamide
CID 115157740
4-amino-N-methyl-N-(4-propan-2-ylphenyl)benzamide
CID 82092609
2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid
CID 115185890
N-methyl-N-(4-propan-2-ylphenyl)pyridine-4-carboxamide
CID 176647563
N-methyl-N-(4-propan-2-ylphenyl)-2-pyrrolidin-3-ylacetamide
CID 115160298
1-(hydroxymethyl)-N-methyl-N-(4-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 115183979
N-methyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119337319
2-[methyl-(4-propan-2-ylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977341

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea (CID 177030216) is 1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(N(C)C(=O)N(C)/C=C\C=O)cc1.
What is the InChIKey of 1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is XOZBOGLLQZOELS-YHYXMXQVSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12(2)13-6-8-14(9-7-13)17(4)15(19)16(3)10-5-11-18/h5-12H,1-4H3/b10-5-.
What are the key properties of 1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea?
1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 260.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 177030216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).