1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea

C27H31N3O2 — CID 11102050

IUPAC1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(C(O)CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H31N3O2/c31-26(20-30-16-14-22(15-17-30)18-21-8-3-1-4-9-21)23-10-7-13-25(19-23)29-27(32)28-24-11-5-2-6-12-24/h1-13,19,22,26,31H,14-18,20H2,(H2,28,29,32)
InChIKeyOBHVQSQUOOYRGT-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.32
Rot. Bonds7

About 1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea

1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea (PubChem CID 11102050) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea
PubChem CID11102050
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(C(O)CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H31N3O2/c31-26(20-30-16-14-22(15-17-30)18-21-8-3-1-4-9-21)23-10-7-13-25(19-23)29-27(32)28-24-11-5-2-6-12-24/h1-13,19,22,26,31H,14-18,20H2,(H2,28,29,32)
InChIKeyOBHVQSQUOOYRGT-UHFFFAOYSA-N
XLogP5.32
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]phenyl]acetamide
CID 82216344
4-benzyl-N-phenylpiperidine-1-carboxamide
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CID 54592604
2-(4-benzylpiperidin-1-yl)-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanol
CID 46953599
3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
CID 43538761
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea
CID 22504630
1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 23497310
3-(4-benzylpiperidin-1-yl)-2-methylpropanehydrazide
CID 63573249
3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol
CID 59644267
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835
methyl 1-(2-hydroxy-2-phenylethyl)piperidine-4-carboxylate
CID 60632376
3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid
CID 122029023

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea (CID 11102050) is 1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(C(O)CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea?
The InChIKey is OBHVQSQUOOYRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c31-26(20-30-16-14-22(15-17-30)18-21-8-3-1-4-9-21)23-10-7-13-25(19-23)29-27(32)28-24-11-5-2-6-12-24/h1-13,19,22,26,31H,14-18,20H2,(H2,28,29,32).
What are the key properties of 1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea?
1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea has a molecular weight of 429.56 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 11102050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).