1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione

C19H27NO3 — CID 110890167

IUPAC1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCCC(O)C2)cc1
InChIInChI=1S/C19H27NO3/c1-14(2)12-15-5-7-16(8-6-15)18(22)9-10-19(23)20-11-3-4-17(21)13-20/h5-8,14,17,21H,3-4,9-13H2,1-2H3
InChIKeyJXUUAQKWVZMORW-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.83
Rot. Bonds6

About 1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione

1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione (PubChem CID 110890167) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
PubChem CID110890167
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCCC(O)C2)cc1
InChIInChI=1S/C19H27NO3/c1-14(2)12-15-5-7-16(8-6-15)18(22)9-10-19(23)20-11-3-4-17(21)13-20/h5-8,14,17,21H,3-4,9-13H2,1-2H3
InChIKeyJXUUAQKWVZMORW-UHFFFAOYSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 119637490
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689729
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689728
1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119416709
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119633025
(2R,4R)-4-hydroxy-1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 97083149
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 95157083
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 78873380
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 95158971
1-[3-(methylamino)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone
CID 119491030
ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate
CID 78782505
1-[(3R)-3-hydroxypiperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 93040634

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione (CID 110890167) is 1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione is CC(C)Cc1ccc(C(=O)CCC(=O)N2CCCC(O)C2)cc1.
What is the InChIKey of 1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
The InChIKey is JXUUAQKWVZMORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-14(2)12-15-5-7-16(8-6-15)18(22)9-10-19(23)20-11-3-4-17(21)13-20/h5-8,14,17,21H,3-4,9-13H2,1-2H3.
What are the key properties of 1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione has a molecular weight of 317.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 110890167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).