1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one

C18H27NO4 — CID 21155183

IUPAC1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one
SMILESCCC(=O)C1CCN(CCc2ccc(OC)c(OC)c2)C(O)C1
InChIInChI=1S/C18H27NO4/c1-4-15(20)14-8-10-19(18(21)12-14)9-7-13-5-6-16(22-2)17(11-13)23-3/h5-6,11,14,18,21H,4,7-10,12H2,1-3H3
InChIKeyQGHTYDVGVNMDMG-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.26
Rot. Bonds7

About 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one

1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one (PubChem CID 21155183) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one
PubChem CID21155183
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one
SMILESCCC(=O)C1CCN(CCc2ccc(OC)c(OC)c2)C(O)C1
InChIInChI=1S/C18H27NO4/c1-4-15(20)14-8-10-19(18(21)12-14)9-7-13-5-6-16(22-2)17(11-13)23-3/h5-6,11,14,18,21H,4,7-10,12H2,1-3H3
InChIKeyQGHTYDVGVNMDMG-UHFFFAOYSA-N
XLogP2.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
CID 11898939
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 95158836
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
N'-[3-(3,4-dimethoxyphenyl)propanoyl]cyclopropanecarbohydrazide
CID 26798763
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-propyl-1,3-thiazolidin-4-one
CID 3337931
1-(diethylsulfamoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 20967816
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one
CID 83980733
[1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine
CID 117010060
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
CID 3077580

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one?
The IUPAC name of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one (CID 21155183) is 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one is CCC(=O)C1CCN(CCc2ccc(OC)c(OC)c2)C(O)C1.
What is the InChIKey of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one?
The InChIKey is QGHTYDVGVNMDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-15(20)14-8-10-19(18(21)12-14)9-7-13-5-6-16(22-2)17(11-13)23-3/h5-6,11,14,18,21H,4,7-10,12H2,1-3H3.
What are the key properties of 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one?
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one has a molecular weight of 321.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one is sourced from PubChem (CID 21155183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).