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

C18H34N2O2 — CID 15256148

IUPAC(E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine
SMILESC/C=C/COC/C(CC)=N/N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C18H34N2O2/c1-6-10-14-22-15-16(7-2)19-20-13-11-12-17(20)18(8-3,9-4)21-5/h6,10,17H,7-9,11-15H2,1-5H3/b10-6+,19-16+/t17-/m0/s1
InChIKeyCKMRPLNZHVCANW-HFYSKTDKSA-N
MW310.48 g/mol
LogP4.01
Rot. Bonds10

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

(E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine (PubChem CID 15256148) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is (E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine.

Molecular Properties

Compound Name(E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine
PubChem CID15256148
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name(E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine
SMILESC/C=C/COC/C(CC)=N/N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C18H34N2O2/c1-6-10-14-22-15-16(7-2)19-20-13-11-12-17(20)18(8-3,9-4)21-5/h6,10,17H,7-9,11-15H2,1-5H3/b10-6+,19-16+/t17-/m0/s1
InChIKeyCKMRPLNZHVCANW-HFYSKTDKSA-N
XLogP4.01
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.01
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)-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)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine?
The IUPAC name of (E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine (CID 15256148) is (E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine.
What is the SMILES notation for (E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine?
The canonical SMILES for (E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine is C/C=C/COC/C(CC)=N/N1CCC[C@H]1C(CC)(CC)OC.
What is the InChIKey of (E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine?
The InChIKey is CKMRPLNZHVCANW-HFYSKTDKSA-N. The full InChI is InChI=1S/C18H34N2O2/c1-6-10-14-22-15-16(7-2)19-20-13-11-12-17(20)18(8-3,9-4)21-5/h6,10,17H,7-9,11-15H2,1-5H3/b10-6+,19-16+/t17-/m0/s1.
What are the key properties of (E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine?
(E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine has a molecular weight of 310.48 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine is sourced from PubChem (CID 15256148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).