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

C17H20N2O3 — CID 108880185

IUPAC1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)Nc2ccccc2O)c1C
InChIInChI=1S/C17H20N2O3/c1-11-8-9-12(2)16(13(11)3)22-10-18-17(21)19-14-6-4-5-7-15(14)20/h4-9,20H,10H2,1-3H3,(H2,18,19,21)
InChIKeyYENHGTDKKRWNIG-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.48
Rot. Bonds4

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

1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880185) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880185
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)Nc2ccccc2O)c1C
InChIInChI=1S/C17H20N2O3/c1-11-8-9-12(2)16(13(11)3)22-10-18-17(21)19-14-6-4-5-7-15(14)20/h4-9,20H,10H2,1-3H3,(H2,18,19,21)
InChIKeyYENHGTDKKRWNIG-UHFFFAOYSA-N
XLogP3.48
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate
CID 108880175
1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880105
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
1-(2,3-dimethylphenyl)-3-(phenoxymethyl)urea
CID 108888843
1-(2-hydroxyphenyl)-3-(methoxymethyl)urea
CID 58971826
1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880131
1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea
CID 108878287
1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880371
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880431
3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108880080
1-[(2,3-dimethylphenoxy)methyl]-3-(2-ethylphenyl)urea
CID 108878458

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880185) is 1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea is Cc1ccc(C)c(OCNC(=O)Nc2ccccc2O)c1C.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is YENHGTDKKRWNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-8-9-12(2)16(13(11)3)22-10-18-17(21)19-14-6-4-5-7-15(14)20/h4-9,20H,10H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 300.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).