N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine

C32H49FN2 — CID 167492995

About N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine

N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine (PubChem CID 167492995) has the molecular formula C32H49FN2 and a molecular weight of 480.76 g/mol. Its IUPAC name is N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine.

Molecular Properties

• Compound Name: N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine
• PubChem CID: 167492995
• Molecular Formula: C32H49FN2
• Molecular Weight: 480.76 g/mol
• Exact Mass: 480.39
• IUPAC Name: N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine
• SMILES: CC/C=C\C=C(C)\C(=N/C/C=C(\C)NC(CCCC)CC(C)C)c1ccc(C2CC2)cc1C(C)F
• InChI: InChI=1S/C32H49FN2/c1-8-10-12-13-24(5)32(30-18-17-28(27-15-16-27)22-31(30)26(7)33)34-20-19-25(6)35-29(14-11-9-2)21-23(3)4/h10,12-13,17-19,22-23,26-27,29,35H,8-9,11,14-16,20-21H2,1-7H3/b12-10-,24-13+,25-19+,34-32+
• InChIKey: PPXNAWIAVMXEMC-VPMNCFQRSA-N
• XLogP: 9.39
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.76
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine?

The IUPAC name of N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine (CID 167492995) is N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine.

What is the SMILES notation for N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine?

The canonical SMILES for N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine is CC/C=C\C=C(C)\C(=N/C/C=C(\C)NC(CCCC)CC(C)C)c1ccc(C2CC2)cc1C(C)F.

What is the InChIKey of N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine?

The InChIKey is PPXNAWIAVMXEMC-VPMNCFQRSA-N. The full InChI is InChI=1S/C32H49FN2/c1-8-10-12-13-24(5)32(30-18-17-28(27-15-16-27)22-31(30)26(7)33)34-20-19-25(6)35-29(14-11-9-2)21-23(3)4/h10,12-13,17-19,22-23,26-27,29,35H,8-9,11,14-16,20-21H2,1-7H3/b12-10-,24-13+,25-19+,34-32+.

What are the key properties of N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine?

N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine has a molecular weight of 480.76 g/mol, XLogP of 9.39, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine is sourced from PubChem (CID 167492995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).