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

C25H40N2O2 — CID 134880451

IUPAC(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine
SMILESCCC/C(C)=C/COC/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1
InChIInChI=1S/C25H40N2O2/c1-6-13-21(4)17-19-29-20-23(22-14-10-9-11-15-22)26-27-18-12-16-24(27)25(7-2,8-3)28-5/h9-11,14-15,17,24H,6-8,12-13,16,18-20H2,1-5H3/b21-17+,26-23-/t24-/m0/s1
InChIKeyDHQZNKKRYAQIOQ-OIEIBKHFSA-N
MW400.61 g/mol
LogP5.82
Rot. Bonds12

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

(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine (PubChem CID 134880451) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine
PubChem CID134880451
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine
SMILESCCC/C(C)=C/COC/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1
InChIInChI=1S/C25H40N2O2/c1-6-13-21(4)17-19-29-20-23(22-14-10-9-11-15-22)26-27-18-12-16-24(27)25(7-2,8-3)28-5/h9-11,14-15,17,24H,6-8,12-13,16,18-20H2,1-5H3/b21-17+,26-23-/t24-/m0/s1
InChIKeyDHQZNKKRYAQIOQ-OIEIBKHFSA-N
XLogP5.82
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.82
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]-2-(3-methylbut-2-enoxy)-1-phenylethanimine
CID 134880725
(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol
CID 134930758
(E)-2-[(E)-3,4-dimethylpent-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 134880516
(Z)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 101166696
2-(3-methoxypentan-3-yl)-1-methylpyrrolidine
CID 89390542
(2S)-2-[methoxy(diphenyl)methyl]-1-nitrosopyrrolidine
CID 10494163
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]prop-1-en-2-ylbenzene
CID 102207934
N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanimine
CID 10661477
(E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]methanimine
CID 110173535
dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate
CID 15500024
N-methoxy-1-phenyl-3-(3-phenylpiperidin-1-yl)propan-1-imine
CID 72815918
(5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole
CID 100988998

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine?
The IUPAC name of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine (CID 134880451) is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine.
What is the SMILES notation for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine?
The canonical SMILES for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine is CCC/C(C)=C/COC/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1.
What is the InChIKey of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine?
The InChIKey is DHQZNKKRYAQIOQ-OIEIBKHFSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-6-13-21(4)17-19-29-20-23(22-14-10-9-11-15-22)26-27-18-12-16-24(27)25(7-2,8-3)28-5/h9-11,14-15,17,24H,6-8,12-13,16,18-20H2,1-5H3/b21-17+,26-23-/t24-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine?
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine has a molecular weight of 400.61 g/mol, XLogP of 5.82, 12 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-methylhex-2-enoxy]-1-phenylethanimine is sourced from PubChem (CID 134880451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).