1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea

C18H17ClN2O3 — CID 90552831

IUPAC1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCC#Cc2cccc(Cl)c2)cc(OC)c1
InChIInChI=1S/C18H17ClN2O3/c1-23-16-10-15(11-17(12-16)24-2)21-18(22)20-8-4-6-13-5-3-7-14(19)9-13/h3,5,7,9-12H,8H2,1-2H3,(H2,20,21,22)
InChIKeyVQIFFZXKLFHKLF-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.53
Rot. Bonds4

About 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea

1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea (PubChem CID 90552831) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea
PubChem CID90552831
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCC#Cc2cccc(Cl)c2)cc(OC)c1
InChIInChI=1S/C18H17ClN2O3/c1-23-16-10-15(11-17(12-16)24-2)21-18(22)20-8-4-6-13-5-3-7-14(19)9-13/h3,5,7,9-12H,8H2,1-2H3,(H2,20,21,22)
InChIKeyVQIFFZXKLFHKLF-UHFFFAOYSA-N
XLogP3.53
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyphenyl)urea
CID 90552806
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
CID 90552840
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(3,5-dimethoxyphenyl)urea
CID 51944524
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553777
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
CID 90548374
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
CID 90548362
1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
CID 90554549
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862
1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 5080990
1-(3,5-dichlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869520

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea?
The IUPAC name of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea (CID 90552831) is 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea is COc1cc(NC(=O)NCC#Cc2cccc(Cl)c2)cc(OC)c1.
What is the InChIKey of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea?
The InChIKey is VQIFFZXKLFHKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-23-16-10-15(11-17(12-16)24-2)21-18(22)20-8-4-6-13-5-3-7-14(19)9-13/h3,5,7,9-12H,8H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea?
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea has a molecular weight of 344.80 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea is sourced from PubChem (CID 90552831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).