4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione

C19H25NO3 — CID 90870228

IUPAC4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione
SMILESO=C1CCC(C(O)c2ccccc2)C(=O)C1CN1CCCCC1
InChIInChI=1S/C19H25NO3/c21-17-10-9-15(18(22)14-7-3-1-4-8-14)19(23)16(17)13-20-11-5-2-6-12-20/h1,3-4,7-8,15-16,18,22H,2,5-6,9-13H2
InChIKeyIIQARBTZPKQYPG-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.37
Rot. Bonds4

About 4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione

4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione (PubChem CID 90870228) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione
PubChem CID90870228
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione
SMILESO=C1CCC(C(O)c2ccccc2)C(=O)C1CN1CCCCC1
InChIInChI=1S/C19H25NO3/c21-17-10-9-15(18(22)14-7-3-1-4-8-14)19(23)16(17)13-20-11-5-2-6-12-20/h1,3-4,7-8,15-16,18,22H,2,5-6,9-13H2
InChIKeyIIQARBTZPKQYPG-UHFFFAOYSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954
[(2S)-1-methylpiperidin-2-yl]-phenylmethanol
CID 67164631
(R)-(2-methylidenecyclohexyl)-phenylmethanol
CID 101364678
(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
CID 139176180
(3S)-1-benzyl-3-[(S)-hydroxy(phenyl)methyl]piperidin-2-one
CID 166440267
phenyl-(1-prop-2-ynylpiperidin-4-yl)methanol
CID 110884402
(2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one
CID 102156460
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
2-[1-(2-hydroxy-2-phenylethyl)piperidin-2-yl]cyclopentan-1-one
CID 79537619
[2-(azepan-1-yl)-1-phenylethyl] acetate
CID 3115187
(R)-cycloheptyl(phenyl)methanol
CID 94502427

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione?
The IUPAC name of 4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione (CID 90870228) is 4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione?
The canonical SMILES for 4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione is O=C1CCC(C(O)c2ccccc2)C(=O)C1CN1CCCCC1.
What is the InChIKey of 4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione?
The InChIKey is IIQARBTZPKQYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c21-17-10-9-15(18(22)14-7-3-1-4-8-14)19(23)16(17)13-20-11-5-2-6-12-20/h1,3-4,7-8,15-16,18,22H,2,5-6,9-13H2.
What are the key properties of 4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione?
4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione has a molecular weight of 315.41 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 90870228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).