2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide

C25H40BrClN2O2 — CID 13061497

IUPAC2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide
SMILESBr.CC(C)C(C(=O)N(C)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1
InChIInChI=1S/C25H39ClN2O2.BrH/c1-19(2)23(24(29)27(3)21-10-5-4-6-11-21)25(30)14-17-28(18-15-25)16-13-20-9-7-8-12-22(20)26;/h7-9,12,19,21,23,30H,4-6,10-11,13-18H2,1-3H3;1H
InChIKeyZSRUSRLQFHBBKB-UHFFFAOYSA-N
MW515.96 g/mol
LogP5.35
Rot. Bonds7

About 2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide

2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide (PubChem CID 13061497) has the molecular formula C25H40BrClN2O2 and a molecular weight of 515.96 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide.

Molecular Properties

Compound Name2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide
PubChem CID13061497
Molecular FormulaC25H40BrClN2O2
Molecular Weight515.96 g/mol
Exact Mass514.20
IUPAC Name2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide
SMILESBr.CC(C)C(C(=O)N(C)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1
InChIInChI=1S/C25H39ClN2O2.BrH/c1-19(2)23(24(29)27(3)21-10-5-4-6-11-21)25(30)14-17-28(18-15-25)16-13-20-9-7-8-12-22(20)26;/h7-9,12,19,21,23,30H,4-6,10-11,13-18H2,1-3H3;1H
InChIKeyZSRUSRLQFHBBKB-UHFFFAOYSA-N
XLogP5.35
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.96
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide?
The IUPAC name of 2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide (CID 13061497) is 2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide.
What is the SMILES notation for 2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide?
The canonical SMILES for 2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide is Br.CC(C)C(C(=O)N(C)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1.
What is the InChIKey of 2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide?
The InChIKey is ZSRUSRLQFHBBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClN2O2.BrH/c1-19(2)23(24(29)27(3)21-10-5-4-6-11-21)25(30)14-17-28(18-15-25)16-13-20-9-7-8-12-22(20)26;/h7-9,12,19,21,23,30H,4-6,10-11,13-18H2,1-3H3;1H.
What are the key properties of 2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide?
2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide has a molecular weight of 515.96 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,3-dimethylbutanamide;hydrobromide is sourced from PubChem (CID 13061497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).