N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine

C25H38N2 — CID 89304734

IUPACN-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine
SMILESC#C/C=C\C(=C/C)CN1CCC(NCC(=C)/C=C\C(=C/C)C(C)(C)C)CC1
InChIInChI=1S/C25H38N2/c1-8-11-12-22(9-2)20-27-17-15-24(16-18-27)26-19-21(4)13-14-23(10-3)25(5,6)7/h1,9-14,24,26H,4,15-20H2,2-3,5-7H3/b12-11-,14-13-,22-9+,23-10+
InChIKeyCPVFNJJKSLAPLK-ISXXYWPISA-N
MW366.59 g/mol
LogP5.28
Rot. Bonds8

About N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine

N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine (PubChem CID 89304734) has the molecular formula C25H38N2 and a molecular weight of 366.59 g/mol. Its IUPAC name is N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine
PubChem CID89304734
Molecular FormulaC25H38N2
Molecular Weight366.59 g/mol
Exact Mass366.30
IUPAC NameN-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine
SMILESC#C/C=C\C(=C/C)CN1CCC(NCC(=C)/C=C\C(=C/C)C(C)(C)C)CC1
InChIInChI=1S/C25H38N2/c1-8-11-12-22(9-2)20-27-17-15-24(16-18-27)26-19-21(4)13-14-23(10-3)25(5,6)7/h1,9-14,24,26H,4,15-20H2,2-3,5-7H3/b12-11-,14-13-,22-9+,23-10+
InChIKeyCPVFNJJKSLAPLK-ISXXYWPISA-N
XLogP5.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine?
The IUPAC name of N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine (CID 89304734) is N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine.
What is the SMILES notation for N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine?
The canonical SMILES for N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine is C#C/C=C\C(=C/C)CN1CCC(NCC(=C)/C=C\C(=C/C)C(C)(C)C)CC1.
What is the InChIKey of N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine?
The InChIKey is CPVFNJJKSLAPLK-ISXXYWPISA-N. The full InChI is InChI=1S/C25H38N2/c1-8-11-12-22(9-2)20-27-17-15-24(16-18-27)26-19-21(4)13-14-23(10-3)25(5,6)7/h1,9-14,24,26H,4,15-20H2,2-3,5-7H3/b12-11-,14-13-,22-9+,23-10+.
What are the key properties of N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine?
N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine has a molecular weight of 366.59 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-5-tert-butyl-2-methylidenehepta-3,5-dienyl]-1-[(Z,2E)-2-ethylidenehex-3-en-5-ynyl]piperidin-4-amine is sourced from PubChem (CID 89304734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).