(3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione

C17H18N2O3 — CID 144530717

IUPAC(3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione
SMILESCN1C(=O)CC(=O)/C(=C\C=C\c2cccc(N(C)C)c2)C1=O
InChIInChI=1S/C17H18N2O3/c1-18(2)13-8-4-6-12(10-13)7-5-9-14-15(20)11-16(21)19(3)17(14)22/h4-10H,11H2,1-3H3/b7-5+,14-9+
InChIKeyVDCPDSGLAHTENQ-WYMAPRSLSA-N
MW298.34 g/mol
LogP1.65
Rot. Bonds3

About (3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione

(3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione (PubChem CID 144530717) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione.

Molecular Properties

Compound Name(3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione
PubChem CID144530717
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione
SMILESCN1C(=O)CC(=O)/C(=C\C=C\c2cccc(N(C)C)c2)C1=O
InChIInChI=1S/C17H18N2O3/c1-18(2)13-8-4-6-12(10-13)7-5-9-14-15(20)11-16(21)19(3)17(14)22/h4-10H,11H2,1-3H3/b7-5+,14-9+
InChIKeyVDCPDSGLAHTENQ-WYMAPRSLSA-N
XLogP1.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione?
The IUPAC name of (3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione (CID 144530717) is (3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione.
What is the SMILES notation for (3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione?
The canonical SMILES for (3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione is CN1C(=O)CC(=O)/C(=C\C=C\c2cccc(N(C)C)c2)C1=O.
What is the InChIKey of (3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione?
The InChIKey is VDCPDSGLAHTENQ-WYMAPRSLSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-18(2)13-8-4-6-12(10-13)7-5-9-14-15(20)11-16(21)19(3)17(14)22/h4-10H,11H2,1-3H3/b7-5+,14-9+.
What are the key properties of (3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione?
(3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione has a molecular weight of 298.34 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione is sourced from PubChem (CID 144530717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).