1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea

C23H23FN2O2 — CID 46229380

IUPAC1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea
SMILESCc1cc(C)c(O)c(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C23H23FN2O2/c1-16-12-17(2)22(27)19(13-16)15-26(14-18-8-10-20(24)11-9-18)23(28)25-21-6-4-3-5-7-21/h3-13,27H,14-15H2,1-2H3,(H,25,28)
InChIKeyYFTNIUONYOIXQQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.38
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea

1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea (PubChem CID 46229380) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea
PubChem CID46229380
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea
SMILESCc1cc(C)c(O)c(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C23H23FN2O2/c1-16-12-17(2)22(27)19(13-16)15-26(14-18-8-10-20(24)11-9-18)23(28)25-21-6-4-3-5-7-21/h3-13,27H,14-15H2,1-2H3,(H,25,28)
InChIKeyYFTNIUONYOIXQQ-UHFFFAOYSA-N
XLogP5.38
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(5-Bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea
CID 53357475
1-[(5-Bromo-2-hydroxyphenyl)methyl]-1-(2-fluorophenyl)-3-phenylurea
CID 56683524
1-(2,6-Diisopropyl-phenyl)-3-[2-(2-hydroxy-benzylamino)-3-phenyl-propyl]-urea
CID 44297193
Urea derivative, 16
CID 49855259
4-hydroxy-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide
CID 6459805
1-(2,6-Diisopropyl-phenyl)-3-[2-(2-hydroxy-benzylamino)-2-phenyl-ethyl]-urea
CID 44296950
1-(2,6-Diisopropyl-phenyl)-3-[2-(3-dimethylaminomethyl-4-hydroxy-benzylamino)-2-phenyl-ethyl]-urea
CID 44297006
1-(5-Bromo-2-hydroxybenzyl)-1-(4-hydroxybenzyl)-3-phenylurea
CID 46229405
3-[2-(Diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
CID 51085388
4-[(1-hydroxynaphthalen-2-yl)methyl]-N-phenylpiperazine-1-carboxamide
CID 11508787
Urea derivative, 14
CID 57339943
1-(3-Hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea
CID 2107728

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea (CID 46229380) is 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea is Cc1cc(C)c(O)c(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea?
The InChIKey is YFTNIUONYOIXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-16-12-17(2)22(27)19(13-16)15-26(14-18-8-10-20(24)11-9-18)23(28)25-21-6-4-3-5-7-21/h3-13,27H,14-15H2,1-2H3,(H,25,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea?
1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea has a molecular weight of 378.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea is sourced from PubChem (CID 46229380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).