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

C20H26N2O2 — CID 108880426

IUPAC1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(CCNC(=O)NCOc2c(C)ccc(C)c2C)cc1
InChIInChI=1S/C20H26N2O2/c1-14-5-9-18(10-6-14)11-12-21-20(23)22-13-24-19-16(3)8-7-15(2)17(19)4/h5-10H,11-13H2,1-4H3,(H2,21,22,23)
InChIKeyROSASAUMXUZJDE-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.80
Rot. Bonds6

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

1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880426) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880426
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(CCNC(=O)NCOc2c(C)ccc(C)c2C)cc1
InChIInChI=1S/C20H26N2O2/c1-14-5-9-18(10-6-14)11-12-21-20(23)22-13-24-19-16(3)8-7-15(2)17(19)4/h5-10H,11-13H2,1-4H3,(H2,21,22,23)
InChIKeyROSASAUMXUZJDE-UHFFFAOYSA-N
XLogP3.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880427
1-[2-(4-bromophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880428
1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880131
1-[(4-ethoxyphenoxy)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108890945
1-[2-(4-fluorophenyl)ethyl]-3-[(4-methylphenoxy)methyl]urea
CID 108893063
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880146
1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108878491
N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108880304
1-methyl-3-[2-(4-methylphenyl)ethyl]urea
CID 18334314
1-[(4-chlorophenoxy)methyl]-3-[2-(4-chlorophenyl)ethyl]urea
CID 108885405
1-(3-methoxypropyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 108891008

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880426) is 1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is Cc1ccc(CCNC(=O)NCOc2c(C)ccc(C)c2C)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is ROSASAUMXUZJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14-5-9-18(10-6-14)11-12-21-20(23)22-13-24-19-16(3)8-7-15(2)17(19)4/h5-10H,11-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 326.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).