(2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one

C52H61N3O9 — CID 87895182

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one (PubChem CID 87895182) has the molecular formula C52H61N3O9 and a molecular weight of 872.07 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

• Compound Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
• PubChem CID: 87895182
• Molecular Formula: C52H61N3O9
• Molecular Weight: 872.07 g/mol
• Exact Mass: 871.44
• IUPAC Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
• SMILES: CC(/C=C/C(=O)N1CCCC1)=C\c1ccc2c(c1)OCO2.CC(/C=C/C(=O)N1CCCCC1)=C\c1ccc2c(c1)OCO2.CCN(CC)C(=O)/C=C/C(C)=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21NO3.C17H19NO3.C17H21NO3/c1-14(5-8-18(20)19-9-3-2-4-10-19)11-15-6-7-16-17(12-15)22-13-21-16;1-13(4-7-17(19)18-8-2-3-9-18)10-14-5-6-15-16(11-14)21-12-20-15;1-4-18(5-2)17(19)9-6-13(3)10-14-7-8-15-16(11-14)21-12-20-15/h5-8,11-12H,2-4,9-10,13H2,1H3;4-7,10-11H,2-3,8-9,12H2,1H3;6-11H,4-5,12H2,1-3H3/b8-5+,14-11+;7-4+,13-10+;9-6+,13-10+
• InChIKey: UOPMXVCKJLANSI-RQQIEFOCSA-N
• XLogP: 9.63
• TPSA: 116.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.07
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?

The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one (CID 87895182) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one.

What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?

The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one is CC(/C=C/C(=O)N1CCCC1)=C\c1ccc2c(c1)OCO2.CC(/C=C/C(=O)N1CCCCC1)=C\c1ccc2c(c1)OCO2.CCN(CC)C(=O)/C=C/C(C)=C/c1ccc2c(c1)OCO2.

What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?

The InChIKey is UOPMXVCKJLANSI-RQQIEFOCSA-N. The full InChI is InChI=1S/C18H21NO3.C17H19NO3.C17H21NO3/c1-14(5-8-18(20)19-9-3-2-4-10-19)11-15-6-7-16-17(12-15)22-13-21-16;1-13(4-7-17(19)18-8-2-3-9-18)10-14-5-6-15-16(11-14)21-12-20-15;1-4-18(5-2)17(19)9-6-13(3)10-14-7-8-15-16(11-14)21-12-20-15/h5-8,11-12H,2-4,9-10,13H2,1H3;4-7,10-11H,2-3,8-9,12H2,1H3;6-11H,4-5,12H2,1-3H3/b8-5+,14-11+;7-4+,13-10+;9-6+,13-10+.

What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 872.07 g/mol, XLogP of 9.63, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 87895182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).