(1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol

C20H32N2O2 — CID 135014215

IUPAC(1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol
SMILESCCC/C(=N\N1CCC[C@H]1COC)[C@@H](CC)[C@H](O)c1ccccc1
InChIInChI=1S/C20H32N2O2/c1-4-10-19(21-22-14-9-13-17(22)15-24-3)18(5-2)20(23)16-11-7-6-8-12-16/h6-8,11-12,17-18,20,23H,4-5,9-10,13-15H2,1-3H3/b21-19+/t17-,18+,20+/m0/s1
InChIKeyIXQPIKPPGDHWIP-AOZGMGGJSA-N
MW332.49 g/mol
LogP4.01
Rot. Bonds9

About (1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol

(1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol (PubChem CID 135014215) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol.

Molecular Properties

Compound Name(1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol
PubChem CID135014215
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol
SMILESCCC/C(=N\N1CCC[C@H]1COC)[C@@H](CC)[C@H](O)c1ccccc1
InChIInChI=1S/C20H32N2O2/c1-4-10-19(21-22-14-9-13-17(22)15-24-3)18(5-2)20(23)16-11-7-6-8-12-16/h6-8,11-12,17-18,20,23H,4-5,9-10,13-15H2,1-3H3/b21-19+/t17-,18+,20+/m0/s1
InChIKeyIXQPIKPPGDHWIP-AOZGMGGJSA-N
XLogP4.01
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 134880515
(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol
CID 10861994
(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 11047331
(1E,2R,3S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylpent-4-en-2-ol
CID 15256157
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxybutan-1-imine
CID 24905695
(Z,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxetan-3-imine
CID 73057857
(1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol
CID 134880371
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]-1-phenylethanimine
CID 134880451
(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol
CID 134880452
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)-1-phenylethanimine
CID 134880725
(1E,2R,3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylpent-4-en-2-ol
CID 134930585
(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol
CID 134930758

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol?
The IUPAC name of (1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol (CID 135014215) is (1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol.
What is the SMILES notation for (1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol?
The canonical SMILES for (1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol is CCC/C(=N\N1CCC[C@H]1COC)[C@@H](CC)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol?
The InChIKey is IXQPIKPPGDHWIP-AOZGMGGJSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-4-10-19(21-22-14-9-13-17(22)15-24-3)18(5-2)20(23)16-11-7-6-8-12-16/h6-8,11-12,17-18,20,23H,4-5,9-10,13-15H2,1-3H3/b21-19+/t17-,18+,20+/m0/s1.
What are the key properties of (1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol?
(1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol has a molecular weight of 332.49 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol is sourced from PubChem (CID 135014215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).