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

C30H36ClN3O2 — CID 11049424

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea
SMILESCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36ClN3O2/c1-32-28(35)33-23-29(24-9-4-2-5-10-24,25-11-6-3-7-12-25)17-8-20-34-21-18-30(36,19-22-34)26-13-15-27(31)16-14-26/h2-7,9-16,36H,8,17-23H2,1H3,(H2,32,33,35)
InChIKeyQBRASFHWGCVFTA-UHFFFAOYSA-N
MW506.09 g/mol
LogP5.32
Rot. Bonds9

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

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea (PubChem CID 11049424) has the molecular formula C30H36ClN3O2 and a molecular weight of 506.09 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea
PubChem CID11049424
Molecular FormulaC30H36ClN3O2
Molecular Weight506.09 g/mol
Exact Mass505.25
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea
SMILESCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36ClN3O2/c1-32-28(35)33-23-29(24-9-4-2-5-10-24,25-11-6-3-7-12-25)17-8-20-34-21-18-30(36,19-22-34)26-13-15-27(31)16-14-26/h2-7,9-16,36H,8,17-23H2,1H3,(H2,32,33,35)
InChIKeyQBRASFHWGCVFTA-UHFFFAOYSA-N
XLogP5.32
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.09
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea (CID 11049424) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea is CNC(=O)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-methylurea?
The InChIKey is QBRASFHWGCVFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O2/c1-32-28(35)33-23-29(24-9-4-2-5-10-24,25-11-6-3-7-12-25)17-8-20-34-21-18-30(36,19-22-34)26-13-15-27(31)16-14-26/h2-7,9-16,36H,8,17-23H2,1H3,(H2,32,33,35).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-methylurea has a molecular weight of 506.09 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 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-methylurea is sourced from PubChem (CID 11049424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).