1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one

C20H31NO2 — CID 111110060

IUPAC1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCC(C(O)c2ccccc2)CC1)C(C)(C)C
InChIInChI=1S/C20H31NO2/c1-15(20(2,3)4)14-18(22)21-12-10-17(11-13-21)19(23)16-8-6-5-7-9-16/h5-9,15,17,19,23H,10-14H2,1-4H3
InChIKeyWDTCNDLNPBXSAB-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.03
Rot. Bonds4

About 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one

1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one (PubChem CID 111110060) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one
PubChem CID111110060
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCC(C(O)c2ccccc2)CC1)C(C)(C)C
InChIInChI=1S/C20H31NO2/c1-15(20(2,3)4)14-18(22)21-12-10-17(11-13-21)19(23)16-8-6-5-7-9-16/h5-9,15,17,19,23H,10-14H2,1-4H3
InChIKeyWDTCNDLNPBXSAB-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 142479909
2-ethoxy-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 95763117
3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 46511092
2-cyclopentyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 110883117
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
2-amino-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 110909513
2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122
2-(2,6-dichlorophenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 55589570
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110891683
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-methylpyrrolidin-1-yl)ethanone
CID 111446715
2-amino-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one
CID 110909523
2-amino-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-methylpentan-1-one
CID 110909501

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one (CID 111110060) is 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one is CC(CC(=O)N1CCC(C(O)c2ccccc2)CC1)C(C)(C)C.
What is the InChIKey of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The InChIKey is WDTCNDLNPBXSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-15(20(2,3)4)14-18(22)21-12-10-17(11-13-21)19(23)16-8-6-5-7-9-16/h5-9,15,17,19,23H,10-14H2,1-4H3.
What are the key properties of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one has a molecular weight of 317.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 111110060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).