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

C36H47ClN4O2 — CID 11104005

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H47ClN4O2/c37-33-17-15-32(16-18-33)36(43)20-26-41(27-21-36)25-10-19-35(30-11-4-1-5-12-30,31-13-6-2-7-14-31)29-39-34(42)38-22-28-40-23-8-3-9-24-40/h1-2,4-7,11-18,43H,3,8-10,19-29H2,(H2,38,39,42)
InChIKeyXAWMVBRRSKLCED-UHFFFAOYSA-N
MW603.25 g/mol
LogP6.18
Rot. Bonds12

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

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 11104005) has the molecular formula C36H47ClN4O2 and a molecular weight of 603.25 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID11104005
Molecular FormulaC36H47ClN4O2
Molecular Weight603.25 g/mol
Exact Mass602.34
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H47ClN4O2/c37-33-17-15-32(16-18-33)36(43)20-26-41(27-21-36)25-10-19-35(30-11-4-1-5-12-30,31-13-6-2-7-14-31)29-39-34(42)38-22-28-40-23-8-3-9-24-40/h1-2,4-7,11-18,43H,3,8-10,19-29H2,(H2,38,39,42)
InChIKeyXAWMVBRRSKLCED-UHFFFAOYSA-N
XLogP6.18
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.25
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea with MolForge

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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-dimethylamino-ethyl)-urea
CID 11813735
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-methyl-urea
CID 11049424
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-isopropyl-urea
CID 11060510
4-(3-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-ureido)-piperidine-1-carboxylic acid methyl ester
CID 11072275
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-cyclohexylmethyl-urea
CID 11124782
1-tert-Butyl-3-{5-[4-(4-chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-urea
CID 11734303

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea (CID 11104005) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea is O=C(NCCN1CCCCC1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is XAWMVBRRSKLCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47ClN4O2/c37-33-17-15-32(16-18-33)36(43)20-26-41(27-21-36)25-10-19-35(30-11-4-1-5-12-30,31-13-6-2-7-14-31)29-39-34(42)38-22-28-40-23-8-3-9-24-40/h1-2,4-7,11-18,43H,3,8-10,19-29H2,(H2,38,39,42).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 603.25 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 11104005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).