3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide

C23H28N2O2 — CID 146640195

IUPAC3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide
SMILESC=C/C(=C\C=C/C)C(=O)NCc1cccc(C(=O)NCC(/C=C\C)=C/C)c1
InChIInChI=1S/C23H28N2O2/c1-5-9-13-20(8-4)22(26)25-17-19-12-10-14-21(15-19)23(27)24-16-18(7-3)11-6-2/h5-15H,4,16-17H2,1-3H3,(H,24,27)(H,25,26)/b9-5-,11-6-,18-7+,20-13+
InChIKeyZWAFXLUAMHUPBD-PIOJTZMDSA-N
MW364.49 g/mol
LogP4.24
Rot. Bonds9

About 3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide

3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide (PubChem CID 146640195) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide.

Molecular Properties

Compound Name3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide
PubChem CID146640195
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide
SMILESC=C/C(=C\C=C/C)C(=O)NCc1cccc(C(=O)NCC(/C=C\C)=C/C)c1
InChIInChI=1S/C23H28N2O2/c1-5-9-13-20(8-4)22(26)25-17-19-12-10-14-21(15-19)23(27)24-16-18(7-3)11-6-2/h5-15H,4,16-17H2,1-3H3,(H,24,27)(H,25,26)/b9-5-,11-6-,18-7+,20-13+
InChIKeyZWAFXLUAMHUPBD-PIOJTZMDSA-N
XLogP4.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.24
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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Related Compounds

N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane
CID 145065022
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94816645
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94816644
3-[(prop-2-enoylamino)methyl]benzamide
CID 61250831
3-[(ethenylamino)methyl]-N-methylbenzamide
CID 156799319
(2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide
CID 143514289
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-[2-(ethylamino)-2-oxoethyl]-3-propylbenzamide
CID 71109879
3-(chloromethyl)-N-(2-methylprop-2-enyl)benzamide
CID 114615983
3-chloro-N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 38294554
N-ethyl-3-[[(4-formamidobenzoyl)amino]methyl]benzamide
CID 71871569
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide?
The IUPAC name of 3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide (CID 146640195) is 3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide.
What is the SMILES notation for 3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide?
The canonical SMILES for 3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide is C=C/C(=C\C=C/C)C(=O)NCc1cccc(C(=O)NCC(/C=C\C)=C/C)c1.
What is the InChIKey of 3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide?
The InChIKey is ZWAFXLUAMHUPBD-PIOJTZMDSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-5-9-13-20(8-4)22(26)25-17-19-12-10-14-21(15-19)23(27)24-16-18(7-3)11-6-2/h5-15H,4,16-17H2,1-3H3,(H,24,27)(H,25,26)/b9-5-,11-6-,18-7+,20-13+.
What are the key properties of 3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide?
3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide has a molecular weight of 364.49 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide is sourced from PubChem (CID 146640195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).