1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione

C16H21NO3 — CID 110886980

IUPAC1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione
SMILESCc1ccc(C(=O)C(=O)N2CCCCC2CCO)cc1
InChIInChI=1S/C16H21NO3/c1-12-5-7-13(8-6-12)15(19)16(20)17-10-3-2-4-14(17)9-11-18/h5-8,14,18H,2-4,9-11H2,1H3
InChIKeyYCPDVJNQLWJNAS-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.94
Rot. Bonds4

About 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione

1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione (PubChem CID 110886980) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione
PubChem CID110886980
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione
SMILESCc1ccc(C(=O)C(=O)N2CCCCC2CCO)cc1
InChIInChI=1S/C16H21NO3/c1-12-5-7-13(8-6-12)15(19)16(20)17-10-3-2-4-14(17)9-11-18/h5-8,14,18H,2-4,9-11H2,1H3
InChIKeyYCPDVJNQLWJNAS-UHFFFAOYSA-N
XLogP1.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-hydroxyethyl)-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide
CID 124670162
2-amino-1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312033
N-(2,5-dimethylphenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetamide
CID 108531033
ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616282
[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 29348390
2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(3-methylphenyl)-2-oxoacetamide
CID 108515753
2-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 108898255
[2-(2-aminooxyethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 82044979
(2,6-dimethyl-4-pyridinyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 77081763
[2-(2-hydroxyethyl)piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 110895266
3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzamide
CID 90757369
[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95863375

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione?
The IUPAC name of 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione (CID 110886980) is 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione is Cc1ccc(C(=O)C(=O)N2CCCCC2CCO)cc1.
What is the InChIKey of 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione?
The InChIKey is YCPDVJNQLWJNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-5-7-13(8-6-12)15(19)16(20)17-10-3-2-4-14(17)9-11-18/h5-8,14,18H,2-4,9-11H2,1H3.
What are the key properties of 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione?
1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione has a molecular weight of 275.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione is sourced from PubChem (CID 110886980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).