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

C33H43ClN4O2 — CID 11813735

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H43ClN4O2/c1-37(2)25-21-35-31(39)36-26-32(27-10-5-3-6-11-27,28-12-7-4-8-13-28)18-9-22-38-23-19-33(40,20-24-38)29-14-16-30(34)17-15-29/h3-8,10-17,40H,9,18-26H2,1-2H3,(H2,35,36,39)
InChIKeyFKPAJUQFRVINHR-UHFFFAOYSA-N
MW563.19 g/mol
LogP5.25
Rot. Bonds12

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

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 11813735) has the molecular formula C33H43ClN4O2 and a molecular weight of 563.19 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID11813735
Molecular FormulaC33H43ClN4O2
Molecular Weight563.19 g/mol
Exact Mass562.31
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H43ClN4O2/c1-37(2)25-21-35-31(39)36-26-32(27-10-5-3-6-11-27,28-12-7-4-8-13-28)18-9-22-38-23-19-33(40,20-24-38)29-14-16-30(34)17-15-29/h3-8,10-17,40H,9,18-26H2,1-2H3,(H2,35,36,39)
InChIKeyFKPAJUQFRVINHR-UHFFFAOYSA-N
XLogP5.25
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.19
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[2-(dimethylamino)ethyl]urea (CID 11813735) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[2-(dimethylamino)ethyl]urea is CN(C)CCNC(=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-[2-(dimethylamino)ethyl]urea?
The InChIKey is FKPAJUQFRVINHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O2/c1-37(2)25-21-35-31(39)36-26-32(27-10-5-3-6-11-27,28-12-7-4-8-13-28)18-9-22-38-23-19-33(40,20-24-38)29-14-16-30(34)17-15-29/h3-8,10-17,40H,9,18-26H2,1-2H3,(H2,35,36,39).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[2-(dimethylamino)ethyl]urea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 563.19 g/mol, XLogP of 5.25, 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-(dimethylamino)ethyl]urea is sourced from PubChem (CID 11813735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).