N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine

C28H40N4 — CID 139506711

About N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine

N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine (PubChem CID 139506711) has the molecular formula C28H40N4 and a molecular weight of 432.66 g/mol. Its IUPAC name is N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine
• PubChem CID: 139506711
• Molecular Formula: C28H40N4
• Molecular Weight: 432.66 g/mol
• Exact Mass: 432.33
• IUPAC Name: N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine
• SMILES: C=CNC1=CCC(/C(=C(/C)C(C)(C)C)N2C=CN=C(N3CCC(=C)CC3)C2=C)C=C1CC
• InChI: InChI=1S/C28H40N4/c1-9-23-19-24(11-12-25(23)29-10-2)26(21(4)28(6,7)8)32-18-15-30-27(22(32)5)31-16-13-20(3)14-17-31/h10,12,15,18-19,24,29H,2-3,5,9,11,13-14,16-17H2,1,4,6-8H3/b26-21+
• InChIKey: UUUVFTBHIVYSCX-YYADALCUSA-N
• XLogP: 6.63
• TPSA: 30.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.66
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine?

The IUPAC name of N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine (CID 139506711) is N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine.

What is the SMILES notation for N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine?

The canonical SMILES for N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine is C=CNC1=CCC(/C(=C(/C)C(C)(C)C)N2C=CN=C(N3CCC(=C)CC3)C2=C)C=C1CC.

What is the InChIKey of N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine?

The InChIKey is UUUVFTBHIVYSCX-YYADALCUSA-N. The full InChI is InChI=1S/C28H40N4/c1-9-23-19-24(11-12-25(23)29-10-2)26(21(4)28(6,7)8)32-18-15-30-27(22(32)5)31-16-13-20(3)14-17-31/h10,12,15,18-19,24,29H,2-3,5,9,11,13-14,16-17H2,1,4,6-8H3/b26-21+.

What are the key properties of N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine?

N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 432.66 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139506711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).