1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

C17H19ClN2O3 — CID 727786

IUPAC1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H19ClN2O3/c1-22-15-8-3-12(11-16(15)23-2)9-10-19-17(21)20-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyKHGLUQBJFCWTSP-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.72
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (PubChem CID 727786) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
PubChem CID727786
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H19ClN2O3/c1-22-15-8-3-12(11-16(15)23-2)9-10-19-17(21)20-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyKHGLUQBJFCWTSP-UHFFFAOYSA-N
XLogP3.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (CID 727786) is 1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The InChIKey is KHGLUQBJFCWTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-22-15-8-3-12(11-16(15)23-2)9-10-19-17(21)20-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea has a molecular weight of 334.80 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 727786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).