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

C19H23FN2O2 — CID 112974273

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C19H23FN2O2/c1-13-4-5-14(2)18(15(13)3)24-11-10-21-19(23)22-12-16-6-8-17(20)9-7-16/h4-9H,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyXLEBPJUYADSXCW-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.63
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (PubChem CID 112974273) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
PubChem CID112974273
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C19H23FN2O2/c1-13-4-5-14(2)18(15(13)3)24-11-10-21-19(23)22-12-16-6-8-17(20)9-7-16/h4-9H,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyXLEBPJUYADSXCW-UHFFFAOYSA-N
XLogP3.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.63
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

1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974281
1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974267
1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974246
1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880146
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
1-cyclopropyl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974243
2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
N-[2-(4-ethoxyphenoxy)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 18164688
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
2-phenyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101115
1-[2-(4-ethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 3856338
1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974288

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (CID 112974273) is 1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is Cc1ccc(C)c(OCCNC(=O)NCc2ccc(F)cc2)c1C.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The InChIKey is XLEBPJUYADSXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-13-4-5-14(2)18(15(13)3)24-11-10-21-19(23)22-12-16-6-8-17(20)9-7-16/h4-9H,10-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea has a molecular weight of 330.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).