2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine

C26H45N3 — CID 143280029

About 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine

2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine (PubChem CID 143280029) has the molecular formula C26H45N3 and a molecular weight of 399.67 g/mol. Its IUPAC name is 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine.

Molecular Properties

• Compound Name: 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine
• PubChem CID: 143280029
• Molecular Formula: C26H45N3
• Molecular Weight: 399.67 g/mol
• Exact Mass: 399.36
• IUPAC Name: 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine
• SMILES: C=C(C)/C=C\C(CN1CCC(N2CCN(C/C(C)=C\C)CC2CC)CC1)=C(C)C
• InChI: InChI=1S/C26H45N3/c1-8-23(7)18-28-16-17-29(25(9-2)20-28)26-12-14-27(15-13-26)19-24(22(5)6)11-10-21(3)4/h8,10-11,25-26H,3,9,12-20H2,1-2,4-7H3/b11-10-,23-8-
• InChIKey: HKFWHSUFBORVRJ-HZBUNYOESA-N
• XLogP: 5.28
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine?

The IUPAC name of 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine (CID 143280029) is 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine.

What is the SMILES notation for 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine?

The canonical SMILES for 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine is C=C(C)/C=C\C(CN1CCC(N2CCN(C/C(C)=C\C)CC2CC)CC1)=C(C)C.

What is the InChIKey of 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine?

The InChIKey is HKFWHSUFBORVRJ-HZBUNYOESA-N. The full InChI is InChI=1S/C26H45N3/c1-8-23(7)18-28-16-17-29(25(9-2)20-28)26-12-14-27(15-13-26)19-24(22(5)6)11-10-21(3)4/h8,10-11,25-26H,3,9,12-20H2,1-2,4-7H3/b11-10-,23-8-.

What are the key properties of 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine?

2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine has a molecular weight of 399.67 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-[(Z)-2-methylbut-2-enyl]-1-[1-[(3Z)-5-methyl-2-propan-2-ylidenehexa-3,5-dienyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 143280029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).