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

C16H30N2O2 — CID 11011470

IUPAC(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
SMILESC/C=C/COC/C=N/N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C16H30N2O2/c1-5-8-13-20-14-11-17-18-12-9-10-15(18)16(6-2,7-3)19-4/h5,8,11,15H,6-7,9-10,12-14H2,1-4H3/b8-5+,17-11+/t15-/m0/s1
InChIKeyJNBGKESWXWTEPC-HXDMJKBDSA-N
MW282.43 g/mol
LogP3.23
Rot. Bonds9

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

(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine (PubChem CID 11011470) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine.

Molecular Properties

Compound Name(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
PubChem CID11011470
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
SMILESC/C=C/COC/C=N/N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C16H30N2O2/c1-5-8-13-20-14-11-17-18-12-9-10-15(18)16(6-2,7-3)19-4/h5,8,11,15H,6-7,9-10,12-14H2,1-4H3/b8-5+,17-11+/t15-/m0/s1
InChIKeyJNBGKESWXWTEPC-HXDMJKBDSA-N
XLogP3.23
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.23
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)-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)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine
CID 134880424
(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)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine?
The IUPAC name of (E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine (CID 11011470) is (E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine.
What is the SMILES notation for (E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine?
The canonical SMILES for (E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine is C/C=C/COC/C=N/N1CCC[C@H]1C(CC)(CC)OC.
What is the InChIKey of (E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine?
The InChIKey is JNBGKESWXWTEPC-HXDMJKBDSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-5-8-13-20-14-11-17-18-12-9-10-15(18)16(6-2,7-3)19-4/h5,8,11,15H,6-7,9-10,12-14H2,1-4H3/b8-5+,17-11+/t15-/m0/s1.
What are the key properties of (E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine?
(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine has a molecular weight of 282.43 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine is sourced from PubChem (CID 11011470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).