(2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide

C18H28N2O — CID 123513841

IUPAC(2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide
SMILESCC=C/C=C(/C(=O)N/C=C(CCC)/N=C/CC)C(C)=CC
InChIInChI=1S/C18H28N2O/c1-6-10-12-17(15(5)9-4)18(21)20-14-16(11-7-2)19-13-8-3/h6,9-10,12-14H,7-8,11H2,1-5H3,(H,20,21)/b10-6?,15-9?,16-14+,17-12+,19-13+
InChIKeyBVOAOQXSJPMVDY-UWYJUZJRSA-N
MW288.44 g/mol
LogP4.69
Rot. Bonds8

About (2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide

(2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide (PubChem CID 123513841) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is (2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide
PubChem CID123513841
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name(2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide
SMILESCC=C/C=C(/C(=O)N/C=C(CCC)/N=C/CC)C(C)=CC
InChIInChI=1S/C18H28N2O/c1-6-10-12-17(15(5)9-4)18(21)20-14-16(11-7-2)19-13-8-3/h6,9-10,12-14H,7-8,11H2,1-5H3,(H,20,21)/b10-6?,15-9?,16-14+,17-12+,19-13+
InChIKeyBVOAOQXSJPMVDY-UWYJUZJRSA-N
XLogP4.69
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl-[6-[1-methyl-4-[5-(methylamino)penta-2,4-dienylidene]-5-oxopyrrolidin-2-ylidene]hexa-2,4-dienylidene]azanium
CID 53979303
3-(3H-pyrrol-5-yl)-1H-pyridin-2-one
CID 58943847
(3E,4E)-4-(1-amino-2-methylprop-2-enylidene)-3-ethylidene-1H-pyridin-2-one
CID 88853622
3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide
CID 123970515
(3E,4Z)-3-ethylidene-4-[(methylideneamino)methylidene]-1H-pyridin-2-one
CID 134259888
(2E)-N-[(1E,3E,5Z)-5-[1-(but-3-enylideneamino)ethenyl]-4-chlorohepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide
CID 134504084
N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide
CID 137427714
5-[N-(5,7-dimethylcyclohepta-1,3,6-trien-1-yl)-C-propylcarbonimidoyl]-3-methyl-1H-pyridin-2-one
CID 139356720
2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile
CID 139381978
N,2-dimethylbutanamide;propane;N,3,7-trimethyl-3H-azepine-6-carboxamide
CID 142078577
molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide
CID 142213042
3-(C,N-dimethylcarbonimidoyl)-1H-pyridin-2-one;ethane
CID 142498981

Frequently Asked Questions

What is the IUPAC name of (2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide?
The IUPAC name of (2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide (CID 123513841) is (2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide?
The canonical SMILES for (2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide is CC=C/C=C(/C(=O)N/C=C(CCC)/N=C/CC)C(C)=CC.
What is the InChIKey of (2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide?
The InChIKey is BVOAOQXSJPMVDY-UWYJUZJRSA-N. The full InChI is InChI=1S/C18H28N2O/c1-6-10-12-17(15(5)9-4)18(21)20-14-16(11-7-2)19-13-8-3/h6,9-10,12-14H,7-8,11H2,1-5H3,(H,20,21)/b10-6?,15-9?,16-14+,17-12+,19-13+.
What are the key properties of (2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide?
(2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide has a molecular weight of 288.44 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide is sourced from PubChem (CID 123513841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).