1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea

C18H21ClN2O2 — CID 112973357

IUPAC1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea
SMILESCc1cc(Cl)ccc1NC(=O)NCCOc1c(C)cccc1C
InChIInChI=1S/C18H21ClN2O2/c1-12-5-4-6-13(2)17(12)23-10-9-20-18(22)21-16-8-7-15(19)11-14(16)3/h4-8,11H,9-10H2,1-3H3,(H2,20,21,22)
InChIKeyMZOHKMILGKINCA-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.47
Rot. Bonds5

About 1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea

1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea (PubChem CID 112973357) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea
PubChem CID112973357
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea
SMILESCc1cc(Cl)ccc1NC(=O)NCCOc1c(C)cccc1C
InChIInChI=1S/C18H21ClN2O2/c1-12-5-4-6-13(2)17(12)23-10-9-20-18(22)21-16-8-7-15(19)11-14(16)3/h4-8,11H,9-10H2,1-3H3,(H2,20,21,22)
InChIKeyMZOHKMILGKINCA-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-(4-chloro-2-methylphenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969838
1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969960
1-(4-chloro-2-methylphenyl)-3-[2-(3,4-dimethylphenoxy)ethyl]urea
CID 112974174
1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974633
1-[2-(3-chlorophenyl)ethyl]-3-[2-(2,6-dimethylphenoxy)ethyl]urea
CID 112973326
1-[2-(4-chlorophenoxy)ethyl]-3-(2,4-dimethylphenyl)urea
CID 52590780
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108881813
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-ethoxyphenyl)urea
CID 112973367
1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
CID 112971220
1-(4-chloro-2-methylphenyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892964
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)urea
CID 47216835
1-(4-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894172

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea (CID 112973357) is 1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea is Cc1cc(Cl)ccc1NC(=O)NCCOc1c(C)cccc1C.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea?
The InChIKey is MZOHKMILGKINCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-12-5-4-6-13(2)17(12)23-10-9-20-18(22)21-16-8-7-15(19)11-14(16)3/h4-8,11H,9-10H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea?
1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)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-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112973357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).