1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea

C17H19ClN2O2 — CID 112969960

IUPAC1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
SMILESCc1cccc(OCCNC(=O)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C17H19ClN2O2/c1-12-4-3-5-15(10-12)22-9-8-19-17(21)20-16-7-6-14(18)11-13(16)2/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyBMJMGKMDSQIDBU-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.16
Rot. Bonds5

About 1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea

1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea (PubChem CID 112969960) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
PubChem CID112969960
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
SMILESCc1cccc(OCCNC(=O)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C17H19ClN2O2/c1-12-4-3-5-15(10-12)22-9-8-19-17(21)20-16-7-6-14(18)11-13(16)2/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyBMJMGKMDSQIDBU-UHFFFAOYSA-N
XLogP4.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-[2-(3,4-dimethylphenoxy)ethyl]urea
CID 112974174
1-(5-chloro-2-methoxyphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969963
1-[2-(4-chlorophenoxy)ethyl]-3-(2,4-dimethylphenyl)urea
CID 52590780
1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea
CID 112973357
1-(2,4-dimethylphenyl)-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112973028
1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
CID 112971220
1-(4-chloro-2-methylphenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969838
1-(2,4-dimethylphenyl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970080
1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112970797
1-(2,5-dichlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971615
1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970416
1-(4-bromo-2-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974036

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea (CID 112969960) is 1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea is Cc1cccc(OCCNC(=O)Nc2ccc(Cl)cc2C)c1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea?
The InChIKey is BMJMGKMDSQIDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-12-4-3-5-15(10-12)22-9-8-19-17(21)20-16-7-6-14(18)11-13(16)2/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea?
1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea has a molecular weight of 318.80 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea is sourced from PubChem (CID 112969960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).