(2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one

C18H30N2O — CID 143933029

IUPAC(2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one
SMILESC=C/C(=C\C=C/C)C(=O)N1CCC[C@@H]1CN(CC)CCC
InChIInChI=1S/C18H30N2O/c1-5-9-11-16(7-3)18(21)20-14-10-12-17(20)15-19(8-4)13-6-2/h5,7,9,11,17H,3,6,8,10,12-15H2,1-2,4H3/b9-5-,16-11+/t17-/m1/s1
InChIKeyJLUWRGONCFJGBS-MVXDLLEYSA-N
MW290.45 g/mol
LogP3.40
Rot. Bonds8

About (2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one

(2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one (PubChem CID 143933029) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one
PubChem CID143933029
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name(2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one
SMILESC=C/C(=C\C=C/C)C(=O)N1CCC[C@@H]1CN(CC)CCC
InChIInChI=1S/C18H30N2O/c1-5-9-11-16(7-3)18(21)20-14-10-12-17(20)15-19(8-4)13-6-2/h5,7,9,11,17H,3,6,8,10,12-15H2,1-2,4H3/b9-5-,16-11+/t17-/m1/s1
InChIKeyJLUWRGONCFJGBS-MVXDLLEYSA-N
XLogP3.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
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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Related Compounds

phenyl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;yttrium
CID 59376085
[(4R)-4-methylcyclohexa-1,5-dien-1-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70919833
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone
CID 70919834
2-Methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one
CID 123912443
cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 141126806
(2E)-2-ethenyl-N-[[(2R)-pyrrolidin-2-yl]methyl]penta-2,4-dienamide
CID 141916771
Cyclohexa-1,5-dien-1-yl-(2-propylpyrrolidin-1-yl)methanone;propane
CID 142034261
(2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
CID 142809255
(E)-N,2-dimethyl-N-[(2E,4E)-2-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]but-2-enamide;1-heptan-2-ylpyrrolidine
CID 142918915
3,5-Dimethyl-1-(3-methylidenepent-4-enyl)-6-(pyrrolidin-1-ylmethyl)pyridin-2-one;ethane
CID 143913843
N-[(3S)-1-[(2E)-2-ethenyl-5-methylhexa-2,4-dienoyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146670863
ethane;(2E,3Z)-2-ethylidene-5-methyl-1-[3-(methylamino)pyrrolidin-1-yl]hexa-3,5-dien-1-one
CID 153631465

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one (CID 143933029) is (2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one is C=C/C(=C\C=C/C)C(=O)N1CCC[C@@H]1CN(CC)CCC.
What is the InChIKey of (2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is JLUWRGONCFJGBS-MVXDLLEYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-5-9-11-16(7-3)18(21)20-14-10-12-17(20)15-19(8-4)13-6-2/h5,7,9,11,17H,3,6,8,10,12-15H2,1-2,4H3/b9-5-,16-11+/t17-/m1/s1.
What are the key properties of (2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one?
(2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 290.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-1-[(2R)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 143933029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).