1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea

C28H32FN3O2 — CID 23497330

IUPAC1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1ccc(F)cc1)Nc1ccc(O)cc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H32FN3O2/c29-25-8-6-21(7-9-25)12-15-30-28(34)31-27-11-10-26(33)19-24(27)20-32-16-13-23(14-17-32)18-22-4-2-1-3-5-22/h1-11,19,23,33H,12-18,20H2,(H2,30,31,34)
InChIKeyMJBIUONHCGGPDT-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.35
Rot. Bonds8

About 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea

1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 23497330) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID23497330
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1ccc(F)cc1)Nc1ccc(O)cc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H32FN3O2/c29-25-8-6-21(7-9-25)12-15-30-28(34)31-27-11-10-26(33)19-24(27)20-32-16-13-23(14-17-32)18-22-4-2-1-3-5-22/h1-11,19,23,33H,12-18,20H2,(H2,30,31,34)
InChIKeyMJBIUONHCGGPDT-UHFFFAOYSA-N
XLogP5.35
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(4-methoxy-phenyl)-urea
CID 10993686
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-4-hydroxy-phenyl]-3-(3-cyano-phenyl)-urea
CID 11048458
4-benzyl-N-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 68341722
N-benzhydryl-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 2400963
1-[2-[(4-Benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide
CID 11103844
N-(4-hydroxyphenyl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 122184998
3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride
CID 162667204
3-[1-(3-Hydroxyphenyl)-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]phenol
CID 166635312
1-(cyclohexylmethyl)-3-(3-fluorophenyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]urea
CID 67184874
1-(3-Fluorophenyl)-3-(3-hydroxybenzyl)urea
CID 47297796
8-[4,4-Bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 44532028

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea (CID 23497330) is 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea is O=C(NCCc1ccc(F)cc1)Nc1ccc(O)cc1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is MJBIUONHCGGPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c29-25-8-6-21(7-9-25)12-15-30-28(34)31-27-11-10-26(33)19-24(27)20-32-16-13-23(14-17-32)18-22-4-2-1-3-5-22/h1-11,19,23,33H,12-18,20H2,(H2,30,31,34).
What are the key properties of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 461.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 23497330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).