1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione

C17H22N2O4 — CID 135765145

IUPAC1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione
SMILESCCC1(CC)C(=O)C(C)CN(/N=C/c2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C17H22N2O4/c1-4-17(5-2)15(22)11(3)10-19(16(17)23)18-9-12-6-7-13(20)14(21)8-12/h6-9,11,20-21H,4-5,10H2,1-3H3/b18-9+
InChIKeyZOWLGODKDPZGHV-GIJQJNRQSA-N
MW318.37 g/mol
LogP2.29
Rot. Bonds4

About 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione

1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione (PubChem CID 135765145) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione
PubChem CID135765145
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione
SMILESCCC1(CC)C(=O)C(C)CN(/N=C/c2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C17H22N2O4/c1-4-17(5-2)15(22)11(3)10-19(16(17)23)18-9-12-6-7-13(20)14(21)8-12/h6-9,11,20-21H,4-5,10H2,1-3H3/b18-9+
InChIKeyZOWLGODKDPZGHV-GIJQJNRQSA-N
XLogP2.29
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,2-Benzenediol,4-[(1-piperidinylimino)methyl]-
CID 135691225
2,4-Piperidinedione, 3,3-diethyl-1-((o-hydroxybenzylidene)amino)-5-methyl-
CID 135765144
2,4-Piperidinedione, 3,3-diethyl-1-((4-hydroxy-3-methoxybenzylidene)amino)-5-methyl-
CID 135765146
1,2-Benzenediol, 4-[(1-piperidinylimino)methyl]-
CID 2423363
3,3-Diethyl-1-[(2-hydroxyphenyl)methylideneamino]-5-methylpiperidine-2,4-dione
CID 217900
1-[(3,4-Dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione
CID 217901
3,3-Diethyl-1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methylpiperidine-2,4-dione
CID 217902
4-[(Z)-piperidin-1-yliminomethyl]benzene-1,2-diol
CID 136915095

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione?
The IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione (CID 135765145) is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione.
What is the SMILES notation for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione?
The canonical SMILES for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione is CCC1(CC)C(=O)C(C)CN(/N=C/c2ccc(O)c(O)c2)C1=O.
What is the InChIKey of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione?
The InChIKey is ZOWLGODKDPZGHV-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-17(5-2)15(22)11(3)10-19(16(17)23)18-9-12-6-7-13(20)14(21)8-12/h6-9,11,20-21H,4-5,10H2,1-3H3/b18-9+.
What are the key properties of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione?
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione has a molecular weight of 318.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-diethyl-5-methylpiperidine-2,4-dione is sourced from PubChem (CID 135765145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).