1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea

C36H40ClN3O2 — CID 11828013

IUPAC1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
SMILESO=C(NCc1ccccc1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40ClN3O2/c37-33-19-17-32(18-20-33)36(42)22-25-40(26-23-36)24-10-21-35(30-13-6-2-7-14-30,31-15-8-3-9-16-31)28-39-34(41)38-27-29-11-4-1-5-12-29/h1-9,11-20,42H,10,21-28H2,(H2,38,39,41)
InChIKeyXRQUMBICQIZGDT-UHFFFAOYSA-N
MW582.19 g/mol
LogP6.89
Rot. Bonds11

About 1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea

1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea (PubChem CID 11828013) has the molecular formula C36H40ClN3O2 and a molecular weight of 582.19 g/mol. Its IUPAC name is 1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
PubChem CID11828013
Molecular FormulaC36H40ClN3O2
Molecular Weight582.19 g/mol
Exact Mass581.28
IUPAC Name1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
SMILESO=C(NCc1ccccc1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40ClN3O2/c37-33-19-17-32(18-20-33)36(42)22-25-40(26-23-36)24-10-21-35(30-13-6-2-7-14-30,31-15-8-3-9-16-31)28-39-34(41)38-27-29-11-4-1-5-12-29/h1-9,11-20,42H,10,21-28H2,(H2,38,39,41)
InChIKeyXRQUMBICQIZGDT-UHFFFAOYSA-N
XLogP6.89
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.19
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 57888993
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-piperidin-4-yl-urea
CID 9959839
1-(5-Amino-4,4-diphenyl-pentyl)-4-(4-chloro-phenyl)-piperidin-4-ol
CID 10623381
1-(1-Benzyl-piperidin-4-yl)-3-{5-[4-(4-chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-urea
CID 10974378
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-(3-hydroxy-propyl)-urea
CID 10995218
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-(4-hydroxy-butyl)-urea
CID 10995329
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-(2-piperidin-1-yl-ethyl)-urea
CID 11104005
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-(2-dimethylamino-ethyl)-urea
CID 11813735
4-benzyl-N-(2,4-dichlorobenzyl)-4-hydroxypiperidine-1-carboxamide
CID 24748090
N-(2,4-dichlorobenzyl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
CID 24748125
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-(4-trifluoromethyl-phenyl)-urea
CID 10985078
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-methyl-urea
CID 11049424

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
The IUPAC name of 1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea (CID 11828013) is 1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea.
What is the SMILES notation for 1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
The canonical SMILES for 1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea is O=C(NCc1ccccc1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
The InChIKey is XRQUMBICQIZGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O2/c37-33-19-17-32(18-20-33)36(42)22-25-40(26-23-36)24-10-21-35(30-13-6-2-7-14-30,31-15-8-3-9-16-31)28-39-34(41)38-27-29-11-4-1-5-12-29/h1-9,11-20,42H,10,21-28H2,(H2,38,39,41).
What are the key properties of 1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea has a molecular weight of 582.19 g/mol, XLogP of 6.89, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea is sourced from PubChem (CID 11828013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).