(3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one

C17H24N2O — CID 170175224

IUPAC(3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one
SMILESC=C/C(NC(/C=C\C)=C/C)=C1/CCNC(=O)/C1=C/CC
InChIInChI=1S/C17H24N2O/c1-5-9-13(7-3)19-16(8-4)14-11-12-18-17(20)15(14)10-6-2/h5,7-10,19H,4,6,11-12H2,1-3H3,(H,18,20)/b9-5-,13-7+,15-10+,16-14+
InChIKeyIACPOQPLXMKXSK-AFTWMLMISA-N
MW272.39 g/mol
LogP3.35
Rot. Bonds5

About (3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one

(3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one (PubChem CID 170175224) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one.

Molecular Properties

Compound Name(3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one
PubChem CID170175224
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one
SMILESC=C/C(NC(/C=C\C)=C/C)=C1/CCNC(=O)/C1=C/CC
InChIInChI=1S/C17H24N2O/c1-5-9-13(7-3)19-16(8-4)14-11-12-18-17(20)15(14)10-6-2/h5,7-10,19H,4,6,11-12H2,1-3H3,(H,18,20)/b9-5-,13-7+,15-10+,16-14+
InChIKeyIACPOQPLXMKXSK-AFTWMLMISA-N
XLogP3.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one?
The IUPAC name of (3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one (CID 170175224) is (3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one.
What is the SMILES notation for (3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one?
The canonical SMILES for (3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one is C=C/C(NC(/C=C\C)=C/C)=C1/CCNC(=O)/C1=C/CC.
What is the InChIKey of (3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one?
The InChIKey is IACPOQPLXMKXSK-AFTWMLMISA-N. The full InChI is InChI=1S/C17H24N2O/c1-5-9-13(7-3)19-16(8-4)14-11-12-18-17(20)15(14)10-6-2/h5,7-10,19H,4,6,11-12H2,1-3H3,(H,18,20)/b9-5-,13-7+,15-10+,16-14+.
What are the key properties of (3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one?
(3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one has a molecular weight of 272.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-4-[1-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]prop-2-enylidene]-3-propylidenepiperidin-2-one is sourced from PubChem (CID 170175224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).