1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea

C18H21ClN2O2 — CID 112974633

IUPAC1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
SMILESCc1cc(C)c(OCCNC(=O)Nc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C18H21ClN2O2/c1-12-9-13(2)17(14(3)10-12)23-8-7-20-18(22)21-16-6-4-5-15(19)11-16/h4-6,9-11H,7-8H2,1-3H3,(H2,20,21,22)
InChIKeyHKPFJEAFKBRNJL-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.47
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea

1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea (PubChem CID 112974633) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
PubChem CID112974633
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
SMILESCc1cc(C)c(OCCNC(=O)Nc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C18H21ClN2O2/c1-12-9-13(2)17(14(3)10-12)23-8-7-20-18(22)21-16-6-4-5-15(19)11-16/h4-6,9-11H,7-8H2,1-3H3,(H2,20,21,22)
InChIKeyHKPFJEAFKBRNJL-UHFFFAOYSA-N
XLogP4.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.47
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-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883801
1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea
CID 112973357
1-(4-fluorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974631
1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112970797
1-[2-(3-chlorophenyl)ethyl]-3-[2-(2,6-dimethylphenoxy)ethyl]urea
CID 112973326
1-[(2-chlorophenyl)methyl]-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974570
N-[3-[2-(2,3,6-trimethylphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 112974359
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112973376
methyl 3-[(3-chlorophenyl)carbamoylamino]propanoate
CID 3440134
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-(3-chlorophenyl)urea
CID 112977061
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-propyl-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974537

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea (CID 112974633) is 1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea is Cc1cc(C)c(OCCNC(=O)Nc2cccc(Cl)c2)c(C)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea?
The InChIKey is HKPFJEAFKBRNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-12-9-13(2)17(14(3)10-12)23-8-7-20-18(22)21-16-6-4-5-15(19)11-16/h4-6,9-11H,7-8H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea?
1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea has a molecular weight of 332.83 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).