(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine

C23H36N2O2 — CID 134880725

About (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine

(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine (PubChem CID 134880725) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine.

Molecular Properties

• Compound Name: (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine
• PubChem CID: 134880725
• Molecular Formula: C23H36N2O2
• Molecular Weight: 372.55 g/mol
• Exact Mass: 372.28
• IUPAC Name: (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine
• SMILES: CCC(CC)(OC)[C@@H]1CCCN1/N=C(/COCC=C(C)C)c1ccccc1
• InChI: InChI=1S/C23H36N2O2/c1-6-23(7-2,26-5)22-14-11-16-25(22)24-21(18-27-17-15-19(3)4)20-12-9-8-10-13-20/h8-10,12-13,15,22H,6-7,11,14,16-18H2,1-5H3/b24-21-/t22-/m0/s1
• InChIKey: IELOVOSATOQLIM-JDSGXEOOSA-N
• XLogP: 5.04
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine?

The IUPAC name of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine (CID 134880725) is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine.

What is the SMILES notation for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine?

The canonical SMILES for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine is CCC(CC)(OC)[C@@H]1CCCN1/N=C(/COCC=C(C)C)c1ccccc1.

What is the InChIKey of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine?

The InChIKey is IELOVOSATOQLIM-JDSGXEOOSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-6-23(7-2,26-5)22-14-11-16-25(22)24-21(18-27-17-15-19(3)4)20-12-9-8-10-13-20/h8-10,12-13,15,22H,6-7,11,14,16-18H2,1-5H3/b24-21-/t22-/m0/s1.

What are the key properties of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine?

(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine has a molecular weight of 372.55 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine is sourced from PubChem (CID 134880725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).