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

C19H36N2O2 — CID 11099392

IUPAC(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine
SMILESCC/C(COCC=C(C)C)=N\N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C19H36N2O2/c1-7-17(15-23-14-12-16(4)5)20-21-13-10-11-18(21)19(8-2,9-3)22-6/h12,18H,7-11,13-15H2,1-6H3/b20-17+/t18-/m0/s1
InChIKeyQABCEKFTLMDUPI-ONZPZFSWSA-N
MW324.51 g/mol
LogP4.40
Rot. Bonds10

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

(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine (PubChem CID 11099392) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine
PubChem CID11099392
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Name(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine
SMILESCC/C(COCC=C(C)C)=N\N1CCC[C@H]1C(CC)(CC)OC
InChIInChI=1S/C19H36N2O2/c1-7-17(15-23-14-12-16(4)5)20-21-13-10-11-18(21)19(8-2,9-3)22-6/h12,18H,7-11,13-15H2,1-6H3/b20-17+/t18-/m0/s1
InChIKeyQABCEKFTLMDUPI-ONZPZFSWSA-N
XLogP4.40
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.40
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)-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)-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)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine?
The IUPAC name of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine (CID 11099392) is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine.
What is the SMILES notation for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine?
The canonical SMILES for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine is CC/C(COCC=C(C)C)=N\N1CCC[C@H]1C(CC)(CC)OC.
What is the InChIKey of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine?
The InChIKey is QABCEKFTLMDUPI-ONZPZFSWSA-N. The full InChI is InChI=1S/C19H36N2O2/c1-7-17(15-23-14-12-16(4)5)20-21-13-10-11-18(21)19(8-2,9-3)22-6/h12,18H,7-11,13-15H2,1-6H3/b20-17+/t18-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine?
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine has a molecular weight of 324.51 g/mol, XLogP of 4.40, 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]-1-(3-methylbut-2-enoxy)butan-2-imine is sourced from PubChem (CID 11099392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).