1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea

C18H15ClN2O2 — CID 90553271

IUPAC1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea
SMILESCC(=O)c1ccc(C#CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN2O2/c1-13(22)15-6-4-14(5-7-15)3-2-12-20-18(23)21-17-10-8-16(19)9-11-17/h4-11H,12H2,1H3,(H2,20,21,23)
InChIKeyLBUABHRNJZZZLL-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.72
Rot. Bonds3

About 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea

1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea (PubChem CID 90553271) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea
PubChem CID90553271
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea
SMILESCC(=O)c1ccc(C#CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN2O2/c1-13(22)15-6-4-14(5-7-15)3-2-12-20-18(23)21-17-10-8-16(19)9-11-17/h4-11H,12H2,1H3,(H2,20,21,23)
InChIKeyLBUABHRNJZZZLL-UHFFFAOYSA-N
XLogP3.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea
CID 90553274
N-(4-acetylphenyl)-N'-(4-chlorophenyl)oxamide
CID 108514724
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
CID 90549491
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide
CID 90549499
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide
CID 90554161
1-(4-chlorophenyl)-3-(2-oxopropyl)urea
CID 64994340
N-[3-(4-acetamidophenyl)prop-2-ynyl]-4-methylbenzamide
CID 90551549
N-[4-[3-[(4-acetylphenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554254
1-(4-acetylphenyl)-3-(2,4-dichlorophenyl)urea
CID 17283819
4-[3-[(4-acetamidobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549691
N-[3-(4-acetamidophenyl)prop-2-ynyl]propanamide
CID 90551520

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea (CID 90553271) is 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea is CC(=O)c1ccc(C#CCNC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea?
The InChIKey is LBUABHRNJZZZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-13(22)15-6-4-14(5-7-15)3-2-12-20-18(23)21-17-10-8-16(19)9-11-17/h4-11H,12H2,1H3,(H2,20,21,23).
What are the key properties of 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea?
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea has a molecular weight of 326.78 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 90553271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).