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

C20H26N2O2 — CID 112974267

IUPAC1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccccc1CNC(=O)NCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C20H26N2O2/c1-14-9-10-16(3)19(17(14)4)24-12-11-21-20(23)22-13-18-8-6-5-7-15(18)2/h5-10H,11-13H2,1-4H3,(H2,21,22,23)
InChIKeyAPIUIKWQNPWYAA-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.80
Rot. Bonds6

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

1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (PubChem CID 112974267) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
PubChem CID112974267
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccccc1CNC(=O)NCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C20H26N2O2/c1-14-9-10-16(3)19(17(14)4)24-12-11-21-20(23)22-13-18-8-6-5-7-15(18)2/h5-10H,11-13H2,1-4H3,(H2,21,22,23)
InChIKeyAPIUIKWQNPWYAA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974273
1-[2-(3-methoxyphenoxy)ethyl]-3-[(2-methylphenyl)methyl]urea
CID 35646115
1-[2-(dimethylamino)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974258
2-phenyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101115
1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974246
1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974281
1-[2-(2,4-difluorophenoxy)ethyl]-3-[(2-methylphenyl)methyl]urea
CID 112976139
1-[2-(3-ethylphenoxy)ethyl]-3-[(2-methylphenyl)methyl]urea
CID 112971837
1-[(2-chlorophenyl)methyl]-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974570
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)urea
CID 47216835
1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea
CID 55683695

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (CID 112974267) is 1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is Cc1ccccc1CNC(=O)NCCOc1c(C)ccc(C)c1C.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The InChIKey is APIUIKWQNPWYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14-9-10-16(3)19(17(14)4)24-12-11-21-20(23)22-13-18-8-6-5-7-15(18)2/h5-10H,11-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]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-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).