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

C18H14Cl2N2O2 — CID 90553274

IUPAC1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea
SMILESCC(=O)c1ccc(C#CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H14Cl2N2O2/c1-12(23)14-6-4-13(5-7-14)3-2-10-21-18(24)22-15-8-9-16(19)17(20)11-15/h4-9,11H,10H2,1H3,(H2,21,22,24)
InChIKeyZFPRZRMZQPQAPS-UHFFFAOYSA-N
MW361.23 g/mol
LogP4.37
Rot. Bonds3

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

1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 90553274) has the molecular formula C18H14Cl2N2O2 and a molecular weight of 361.23 g/mol. Its IUPAC name is 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea
PubChem CID90553274
Molecular FormulaC18H14Cl2N2O2
Molecular Weight361.23 g/mol
Exact Mass360.04
IUPAC Name1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea
SMILESCC(=O)c1ccc(C#CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H14Cl2N2O2/c1-12(23)14-6-4-13(5-7-14)3-2-10-21-18(24)22-15-8-9-16(19)17(20)11-15/h4-9,11H,10H2,1H3,(H2,21,22,24)
InChIKeyZFPRZRMZQPQAPS-UHFFFAOYSA-N
XLogP4.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 54.37
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-(4-chlorophenyl)urea
CID 90553271
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
CID 90549491
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide
CID 90554161
N-[3-(4-acetamidophenyl)prop-2-ynyl]-4-methylbenzamide
CID 90551549
N-hydroxy-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 11682310
1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916216
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide
CID 90551591
1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea
CID 5215359
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide
CID 90549499
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-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea (CID 90553274) is 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea is CC(=O)c1ccc(C#CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is ZFPRZRMZQPQAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2/c1-12(23)14-6-4-13(5-7-14)3-2-10-21-18(24)22-15-8-9-16(19)17(20)11-15/h4-9,11H,10H2,1H3,(H2,21,22,24).
What are the key properties of 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea?
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 361.23 g/mol, XLogP of 4.37, 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-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 90553274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).