2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one

C36H46N2O3 — CID 139707378

IUPAC2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCCC1)c1ccc(C(O)CCCN2CCC(O)CC2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H46N2O3/c1-36(2,35(41)38-22-9-10-23-38)30-19-17-27(18-20-30)33(40)16-11-24-37-25-21-31(39)26-32(37)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,12-15,17-20,31-34,39-40H,9-11,16,21-26H2,1-2H3
InChIKeyJNEJRFFVAZUCST-UHFFFAOYSA-N
MW554.78 g/mol
LogP6.06
Rot. Bonds10

About 2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one

2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 139707378) has the molecular formula C36H46N2O3 and a molecular weight of 554.78 g/mol. Its IUPAC name is 2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID139707378
Molecular FormulaC36H46N2O3
Molecular Weight554.78 g/mol
Exact Mass554.35
IUPAC Name2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCCC1)c1ccc(C(O)CCCN2CCC(O)CC2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H46N2O3/c1-36(2,35(41)38-22-9-10-23-38)30-19-17-27(18-20-30)33(40)16-11-24-37-25-21-31(39)26-32(37)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,12-15,17-20,31-34,39-40H,9-11,16,21-26H2,1-2H3
InChIKeyJNEJRFFVAZUCST-UHFFFAOYSA-N
XLogP6.06
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1-hydroxy-4-[2-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
CID 67720386
4-(2-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol
CID 22269407
2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;yttrium
CID 169429870
2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate
CID 175674529
2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
CID 71061836
2-(4-ethylphenyl)-1-(3-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 111824454
2-[bis(2-methylphenyl)methyl]-1-(3-chloropropyl)piperidin-4-ol
CID 67724188
1-(2,2-dimethylpropanoyl)-N-(3-hydroxy-3-phenylpropyl)piperidine-4-carboxamide
CID 111471638
1-(2,2-dimethylpropanoyl)-N-(3-hydroxy-3-phenylpropyl)piperidine-3-carboxamide
CID 111471679
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 110346395
3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol
CID 89189674
4-(4-benzhydrylpiperidin-1-yl)-1-phenylbutan-1-ol
CID 19937449

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one (CID 139707378) is 2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one is CC(C)(C(=O)N1CCCC1)c1ccc(C(O)CCCN2CCC(O)CC2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JNEJRFFVAZUCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O3/c1-36(2,35(41)38-22-9-10-23-38)30-19-17-27(18-20-30)33(40)16-11-24-37-25-21-31(39)26-32(37)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,12-15,17-20,31-34,39-40H,9-11,16,21-26H2,1-2H3.
What are the key properties of 2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 554.78 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-benzhydryl-4-hydroxypiperidin-1-yl)-1-hydroxybutyl]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 139707378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).