(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine

C28H32N2O — CID 139114526

IUPAC(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine
SMILESCOC[C@@H]1CCCN1/N=C/[C@](C)(c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N2O/c1-28(25-17-10-5-11-18-25,22-29-30-20-12-19-26(30)21-31-2)27(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-11,13-18,22,26-27H,12,19-21H2,1-2H3/b29-22+/t26-,28+/m0/s1
InChIKeyCBRFDIZOQGZHFO-KSVHDBGWSA-N
MW412.58 g/mol
LogP5.87
Rot. Bonds8

About (E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine

(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine (PubChem CID 139114526) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is (E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine.

Molecular Properties

Compound Name(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine
PubChem CID139114526
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine
SMILESCOC[C@@H]1CCCN1/N=C/[C@](C)(c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N2O/c1-28(25-17-10-5-11-18-25,22-29-30-20-12-19-26(30)21-31-2)27(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-11,13-18,22,26-27H,12,19-21H2,1-2H3/b29-22+/t26-,28+/m0/s1
InChIKeyCBRFDIZOQGZHFO-KSVHDBGWSA-N
XLogP5.87
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine?
The IUPAC name of (E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine (CID 139114526) is (E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine.
What is the SMILES notation for (E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine?
The canonical SMILES for (E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine is COC[C@@H]1CCCN1/N=C/[C@](C)(c1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine?
The InChIKey is CBRFDIZOQGZHFO-KSVHDBGWSA-N. The full InChI is InChI=1S/C28H32N2O/c1-28(25-17-10-5-11-18-25,22-29-30-20-12-19-26(30)21-31-2)27(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-11,13-18,22,26-27H,12,19-21H2,1-2H3/b29-22+/t26-,28+/m0/s1.
What are the key properties of (E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine?
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine has a molecular weight of 412.58 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2,3,3-triphenylpropan-1-imine is sourced from PubChem (CID 139114526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).