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

C18H17ClN2O2 — CID 90553175

IUPAC1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea
SMILESCOc1ccccc1C#CCNC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2/c1-23-17-7-3-2-5-15(17)6-4-12-20-18(22)21-13-14-8-10-16(19)11-9-14/h2-3,5,7-11H,12-13H2,1H3,(H2,20,21,22)
InChIKeyKSKFIFJVSNYNKP-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.20
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea (PubChem CID 90553175) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea
PubChem CID90553175
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea
SMILESCOc1ccccc1C#CCNC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2/c1-23-17-7-3-2-5-15(17)6-4-12-20-18(22)21-13-14-8-10-16(19)11-9-14/h2-3,5,7-11H,12-13H2,1H3,(H2,20,21,22)
InChIKeyKSKFIFJVSNYNKP-UHFFFAOYSA-N
XLogP3.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.20
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-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552596
4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90549144
1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552583
1-[(4-chlorophenyl)methyl]-3-[2-methoxy-2-(2-methoxyphenyl)ethyl]urea
CID 90598282
1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553839
3,4-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549224
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-(2-methoxyphenyl)urea
CID 90552571
2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549320
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
1-[(4-chlorophenyl)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108897128
3,4-dimethoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549206
N-[(4-chlorophenyl)methyl]-2-hydroxy-3-methoxybenzamide
CID 11748334

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea (CID 90553175) is 1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea is COc1ccccc1C#CCNC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea?
The InChIKey is KSKFIFJVSNYNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-23-17-7-3-2-5-15(17)6-4-12-20-18(22)21-13-14-8-10-16(19)11-9-14/h2-3,5,7-11H,12-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea?
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea has a molecular weight of 328.80 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea is sourced from PubChem (CID 90553175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).