1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea

C17H19ClN2O2 — CID 112970797

IUPAC1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCCOc2cccc(Cl)c2)cc1C
InChIInChI=1S/C17H19ClN2O2/c1-12-6-7-15(10-13(12)2)20-17(21)19-8-9-22-16-5-3-4-14(18)11-16/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyRFDJSIJHHFCABU-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.16
Rot. Bonds5

About 1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea

1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 112970797) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
PubChem CID112970797
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCCOc2cccc(Cl)c2)cc1C
InChIInChI=1S/C17H19ClN2O2/c1-12-6-7-15(10-13(12)2)20-17(21)19-8-9-22-16-5-3-4-14(18)11-16/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyRFDJSIJHHFCABU-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-[2-(3,4-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112974155
N-[4-[2-(3-chlorophenoxy)ethylcarbamoylamino]-2-methoxyphenyl]acetamide
CID 55744579
1-[2-(3-chlorophenoxy)ethyl]-3-[4-(diethylamino)phenyl]urea
CID 112970850
1-(4-chloro-2-methylphenyl)-3-[2-(3,4-dimethylphenoxy)ethyl]urea
CID 112974174
1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969960
1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974633
1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971573
1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
CID 112971220
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822
1-(3,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47135210
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea (CID 112970797) is 1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NCCOc2cccc(Cl)c2)cc1C.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is RFDJSIJHHFCABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-12-6-7-15(10-13(12)2)20-17(21)19-8-9-22-16-5-3-4-14(18)11-16/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea?
1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)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-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 112970797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).