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

C19H24N2O3 — CID 108880146

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCOc1ccc(CNC(=O)NCOc2c(C)ccc(C)c2C)cc1
InChIInChI=1S/C19H24N2O3/c1-13-5-6-14(2)18(15(13)3)24-12-21-19(22)20-11-16-7-9-17(23-4)10-8-16/h5-10H,11-12H2,1-4H3,(H2,20,21,22)
InChIKeyQONWLSSQIDBXHM-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.46
Rot. Bonds6

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

1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880146) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880146
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCOc1ccc(CNC(=O)NCOc2c(C)ccc(C)c2C)cc1
InChIInChI=1S/C19H24N2O3/c1-13-5-6-14(2)18(15(13)3)24-12-21-19(22)20-11-16-7-9-17(23-4)10-8-16/h5-10H,11-12H2,1-4H3,(H2,20,21,22)
InChIKeyQONWLSSQIDBXHM-UHFFFAOYSA-N
XLogP3.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880426
1-[(4-methoxyphenyl)methyl]-3-propylurea
CID 41355184
1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974273
1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea
CID 108879296
1-[2-(4-chlorophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880427
1-[2-(3,4-dimethylphenoxy)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 112974093
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-methoxyphenyl)methyl]-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974425
1-[(2,3-dimethylphenoxy)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108878546
1-[2-(dimethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868221

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880146) is 1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is COc1ccc(CNC(=O)NCOc2c(C)ccc(C)c2C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is QONWLSSQIDBXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-13-5-6-14(2)18(15(13)3)24-12-21-19(22)20-11-16-7-9-17(23-4)10-8-16/h5-10H,11-12H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 328.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).