3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea

C24H31FN2O2 — CID 17383973

IUPAC3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea
SMILESCCCCOc1ccc(NC(=O)N(Cc2ccccc2F)C2CCCCC2)cc1
InChIInChI=1S/C24H31FN2O2/c1-2-3-17-29-22-15-13-20(14-16-22)26-24(28)27(21-10-5-4-6-11-21)18-19-9-7-8-12-23(19)25/h7-9,12-16,21H,2-6,10-11,17-18H2,1H3,(H,26,28)
InChIKeyIKZNNKZPQWNNCY-UHFFFAOYSA-N
MW398.52 g/mol
LogP6.37
Rot. Bonds8

About 3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea

3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea (PubChem CID 17383973) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea
PubChem CID17383973
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea
SMILESCCCCOc1ccc(NC(=O)N(Cc2ccccc2F)C2CCCCC2)cc1
InChIInChI=1S/C24H31FN2O2/c1-2-3-17-29-22-15-13-20(14-16-22)26-24(28)27(21-10-5-4-6-11-21)18-19-9-7-8-12-23(19)25/h7-9,12-16,21H,2-6,10-11,17-18H2,1H3,(H,26,28)
InChIKeyIKZNNKZPQWNNCY-UHFFFAOYSA-N
XLogP6.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea
CID 6622002
3-(4-chlorophenyl)-1-cyclohexyl-1-[(2-hydroxyphenyl)methyl]urea
CID 56541453
2-(2-fluorophenyl)-N-(4-propoxyphenyl)acetamide
CID 110493409
N-cyclopropyl-2-(4-ethoxyphenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 134013750
1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 151779518
1-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 1430907
3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038620
1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 74231555
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-propoxybenzamide
CID 55772522
1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 1430901
N-(4-butoxyphenyl)-2-cyclopentylacetamide
CID 54786143
N-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]-4-ethoxybenzamide
CID 31443397

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea?
The IUPAC name of 3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea (CID 17383973) is 3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea.
What is the SMILES notation for 3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea?
The canonical SMILES for 3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea is CCCCOc1ccc(NC(=O)N(Cc2ccccc2F)C2CCCCC2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea?
The InChIKey is IKZNNKZPQWNNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-2-3-17-29-22-15-13-20(14-16-22)26-24(28)27(21-10-5-4-6-11-21)18-19-9-7-8-12-23(19)25/h7-9,12-16,21H,2-6,10-11,17-18H2,1H3,(H,26,28).
What are the key properties of 3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea?
3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea has a molecular weight of 398.52 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea is sourced from PubChem (CID 17383973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).