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

C17H15ClN2O2 — CID 90552806

IUPAC1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCC#Cc2cccc(Cl)c2)c1
InChIInChI=1S/C17H15ClN2O2/c1-22-16-9-3-8-15(12-16)20-17(21)19-10-4-6-13-5-2-7-14(18)11-13/h2-3,5,7-9,11-12H,10H2,1H3,(H2,19,20,21)
InChIKeyHVAISWFCWKGYPA-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.52
Rot. Bonds3

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

1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea (PubChem CID 90552806) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea
PubChem CID90552806
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCC#Cc2cccc(Cl)c2)c1
InChIInChI=1S/C17H15ClN2O2/c1-22-16-9-3-8-15(12-16)20-17(21)19-10-4-6-13-5-2-7-14(18)11-13/h2-3,5,7-9,11-12H,10H2,1H3,(H2,19,20,21)
InChIKeyHVAISWFCWKGYPA-UHFFFAOYSA-N
XLogP3.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.52
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-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea
CID 90552831
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
CID 90552840
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
3-(3-hydroxyprop-1-ynyl)-N-(3-methoxyphenyl)benzamide
CID 60815302
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862
1-[(2,4-dichlorophenoxy)methyl]-3-(3-methoxyphenyl)urea
CID 108880965
1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575362
1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
CID 60813427
1-(2-bromo-4-chlorophenyl)-3-(3-methoxyphenyl)urea
CID 81003505
1-(3-methoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 2207277
N-[2-[(3-methoxyphenyl)carbamoylamino]ethyl]acetamide
CID 47140507
1-(3-chlorophenyl)-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 41318353

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea (CID 90552806) is 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCC#Cc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea?
The InChIKey is HVAISWFCWKGYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-22-16-9-3-8-15(12-16)20-17(21)19-10-4-6-13-5-2-7-14(18)11-13/h2-3,5,7-9,11-12H,10H2,1H3,(H2,19,20,21).
What are the key properties of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea?
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea has a molecular weight of 314.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 90552806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).