(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol

C25H40N2O2 — CID 134930758

IUPAC(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol
SMILESC=C[C@@](C)(CCC)[C@@H](O)/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1
InChIInChI=1S/C25H40N2O2/c1-7-18-24(5,8-2)23(28)22(20-15-12-11-13-16-20)26-27-19-14-17-21(27)25(9-3,10-4)29-6/h8,11-13,15-16,21,23,28H,2,7,9-10,14,17-19H2,1,3-6H3/b26-22+/t21-,23-,24-/m0/s1
InChIKeyAWQAHCLKQAKWJL-FAUGVHTASA-N
MW400.61 g/mol
LogP5.41
Rot. Bonds11

About (1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol

(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol (PubChem CID 134930758) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol.

Molecular Properties

Compound Name(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol
PubChem CID134930758
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol
SMILESC=C[C@@](C)(CCC)[C@@H](O)/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1
InChIInChI=1S/C25H40N2O2/c1-7-18-24(5,8-2)23(28)22(20-15-12-11-13-16-20)26-27-19-14-17-21(27)25(9-3,10-4)29-6/h8,11-13,15-16,21,23,28H,2,7,9-10,14,17-19H2,1,3-6H3/b26-22+/t21-,23-,24-/m0/s1
InChIKeyAWQAHCLKQAKWJL-FAUGVHTASA-N
XLogP5.41
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine
CID 134880451
(Z)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 101166696
(E)-2-[(E)-3,4-dimethylpent-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 134880516
2-(3-methoxypentan-3-yl)-1-methylpyrrolidine
CID 89390542
dimethyl 2-[(S)-[(3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-oxopyrrolidin-3-yl]-phenylmethyl]propanedioate
CID 15500024
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
(Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine
CID 11027688
(5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole
CID 100988998
(E)-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]-1-phenylbutan-1-imine
CID 162755564
3,3-dimethyl-1-phenyl-2-piperidin-1-ylpent-4-en-1-one
CID 12688218

Frequently Asked Questions

What is the IUPAC name of (1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol?
The IUPAC name of (1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol (CID 134930758) is (1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol.
What is the SMILES notation for (1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol?
The canonical SMILES for (1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol is C=C[C@@](C)(CCC)[C@@H](O)/C(=N/N1CCC[C@H]1C(CC)(CC)OC)c1ccccc1.
What is the InChIKey of (1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol?
The InChIKey is AWQAHCLKQAKWJL-FAUGVHTASA-N. The full InChI is InChI=1S/C25H40N2O2/c1-7-18-24(5,8-2)23(28)22(20-15-12-11-13-16-20)26-27-19-14-17-21(27)25(9-3,10-4)29-6/h8,11-13,15-16,21,23,28H,2,7,9-10,14,17-19H2,1,3-6H3/b26-22+/t21-,23-,24-/m0/s1.
What are the key properties of (1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol?
(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol has a molecular weight of 400.61 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol is sourced from PubChem (CID 134930758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).