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

C19H24N2O2 — CID 108880131

IUPAC1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C19H24N2O2/c1-14-9-10-15(2)18(16(14)3)23-13-21-19(22)20-12-11-17-7-5-4-6-8-17/h4-10H,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyNRFOOGNTQRIPAI-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.49
Rot. Bonds6

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

1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880131) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880131
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C19H24N2O2/c1-14-9-10-15(2)18(16(14)3)23-13-21-19(22)20-12-11-17-7-5-4-6-8-17/h4-10H,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyNRFOOGNTQRIPAI-UHFFFAOYSA-N
XLogP3.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.49
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-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880426
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-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880185
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-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974288
1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880146
1-(phenoxymethyl)-3-(4-phenylbutyl)urea
CID 108889088
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
2-phenyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101115

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880131) is 1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea is Cc1ccc(C)c(OCNC(=O)NCCc2ccccc2)c1C.
What is the InChIKey of 1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is NRFOOGNTQRIPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-14-9-10-15(2)18(16(14)3)23-13-21-19(22)20-12-11-17-7-5-4-6-8-17/h4-10H,11-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 312.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).