1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea

C19H23FN2O2 — CID 60554481

IUPAC1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C19H23FN2O2/c1-3-4-11-24-17-9-10-18(14(2)12-17)22-19(23)21-13-15-5-7-16(20)8-6-15/h5-10,12H,3-4,11,13H2,1-2H3,(H2,21,22,23)
InChIKeyPZZYEWGLIKJONE-UHFFFAOYSA-N
MW330.40 g/mol
LogP4.63
Rot. Bonds7

About 1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea

1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 60554481) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID60554481
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C19H23FN2O2/c1-3-4-11-24-17-9-10-18(14(2)12-17)22-19(23)21-13-15-5-7-16(20)8-6-15/h5-10,12H,3-4,11,13H2,1-2H3,(H2,21,22,23)
InChIKeyPZZYEWGLIKJONE-UHFFFAOYSA-N
XLogP4.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 54.63
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-(4-fluorophenyl)-3-[(4-propoxyphenyl)methyl]urea
CID 51046163
3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077403
1-(2-hydroxyethyl)-3-(2-methyl-4-propoxyphenyl)urea
CID 47326596
1-[(4-ethoxyphenyl)methyl]-3-(4-iodo-2-methylphenyl)urea
CID 108884390
1-(4-fluoro-2-methoxyphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 86988561
1-[(4-fluorophenyl)methyl]-3-(2-propoxyphenyl)urea
CID 38197539
(2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide
CID 95280434
(2R)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide
CID 95280435
1-[4-(diethylamino)-2-methylphenyl]-3-[2-(4-fluorophenoxy)ethyl]urea
CID 112970527
1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 60554085
1-[4-(diethylamino)-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868243
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea (CID 60554481) is 1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea is CCCCOc1ccc(NC(=O)NCc2ccc(F)cc2)c(C)c1.
What is the InChIKey of 1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is PZZYEWGLIKJONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-3-4-11-24-17-9-10-18(14(2)12-17)22-19(23)21-13-15-5-7-16(20)8-6-15/h5-10,12H,3-4,11,13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea?
1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 330.40 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 60554481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).