(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine

C20H38N2O2 — CID 134880424

IUPAC(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C/COC/C=C(\C)C(C)(C)C
InChIInChI=1S/C20H38N2O2/c1-8-20(9-2,23-7)18-11-10-14-22(18)21-13-16-24-15-12-17(3)19(4,5)6/h12-13,18H,8-11,14-16H2,1-7H3/b17-12+,21-13+/t18-/m0/s1
InChIKeyJVNVDPNQRJNJPC-MXBKDYMDSA-N
MW338.54 g/mol
LogP4.65
Rot. Bonds9

About (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine

(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine (PubChem CID 134880424) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine
PubChem CID134880424
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC Name(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C/COC/C=C(\C)C(C)(C)C
InChIInChI=1S/C20H38N2O2/c1-8-20(9-2,23-7)18-11-10-14-22(18)21-13-16-24-15-12-17(3)19(4,5)6/h12-13,18H,8-11,14-16H2,1-7H3/b17-12+,21-13+/t18-/m0/s1
InChIKeyJVNVDPNQRJNJPC-MXBKDYMDSA-N
XLogP4.65
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 54.65
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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Related Compounds

(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine
CID 11099392
(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 15256171
(E)-2-[(E)-hept-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 15256173
(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 11011470
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine
CID 11130238
(E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine
CID 15256148
(E)-1-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine
CID 15256149
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-pent-2-enoxy]ethanimine
CID 15256170
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-4-methylpent-2-enoxy]ethanimine
CID 15256172
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]ethanimine
CID 134880368
(E)-2-[(E)-4,4-dimethylpent-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 134880373
(E)-2-[(E)-3,4-dimethylpent-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 134880516

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine?
The IUPAC name of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine (CID 134880424) is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine.
What is the SMILES notation for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine?
The canonical SMILES for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine is CCC(CC)(OC)[C@@H]1CCCN1/N=C/COC/C=C(\C)C(C)(C)C.
What is the InChIKey of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine?
The InChIKey is JVNVDPNQRJNJPC-MXBKDYMDSA-N. The full InChI is InChI=1S/C20H38N2O2/c1-8-20(9-2,23-7)18-11-10-14-22(18)21-13-16-24-15-12-17(3)19(4,5)6/h12-13,18H,8-11,14-16H2,1-7H3/b17-12+,21-13+/t18-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine?
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine has a molecular weight of 338.54 g/mol, XLogP of 4.65, 9 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-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine is sourced from PubChem (CID 134880424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).