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

C24H38N2O2 — CID 11047331

IUPAC(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
SMILESCCC/C=C/COC/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1
InChIInChI=1S/C24H38N2O2/c1-5-8-9-13-19-28-20-22(21-15-11-10-12-16-21)25-26-18-14-17-23(26)24(6-2,7-3)27-4/h9-13,15-16,23H,5-8,14,17-20H2,1-4H3/b13-9+,25-22-/t23-/m0/s1
InChIKeyYURQFYWJTKQXGU-RCMBWFNXSA-N
MW386.58 g/mol
LogP5.43
Rot. Bonds12

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

(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine (PubChem CID 11047331) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine.

Molecular Properties

Compound Name(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
PubChem CID11047331
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
SMILESCCC/C=C/COC/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1
InChIInChI=1S/C24H38N2O2/c1-5-8-9-13-19-28-20-22(21-15-11-10-12-16-21)25-26-18-14-17-23(26)24(6-2,7-3)27-4/h9-13,15-16,23H,5-8,14,17-20H2,1-4H3/b13-9+,25-22-/t23-/m0/s1
InChIKeyYURQFYWJTKQXGU-RCMBWFNXSA-N
XLogP5.43
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine?
The IUPAC name of (E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine (CID 11047331) is (E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine.
What is the SMILES notation for (E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine?
The canonical SMILES for (E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine is CCC/C=C/COC/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1.
What is the InChIKey of (E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine?
The InChIKey is YURQFYWJTKQXGU-RCMBWFNXSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-5-8-9-13-19-28-20-22(21-15-11-10-12-16-21)25-26-18-14-17-23(26)24(6-2,7-3)27-4/h9-13,15-16,23H,5-8,14,17-20H2,1-4H3/b13-9+,25-22-/t23-/m0/s1.
What are the key properties of (E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine?
(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine has a molecular weight of 386.58 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine is sourced from PubChem (CID 11047331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).