(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine

C18H26N2O — CID 10565162

IUPAC(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine
SMILESC=C[C@@](C)(/C=N/N1CCC[C@H]1COC)Cc1ccccc1
InChIInChI=1S/C18H26N2O/c1-4-18(2,13-16-9-6-5-7-10-16)15-19-20-12-8-11-17(20)14-21-3/h4-7,9-10,15,17H,1,8,11-14H2,2-3H3/b19-15+/t17-,18+/m0/s1
InChIKeyCMLDNTVJYVSMSL-KXKYBSKFSA-N
MW286.42 g/mol
LogP3.52
Rot. Bonds7

About (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine

(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine (PubChem CID 10565162) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine.

Molecular Properties

Compound Name(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine
PubChem CID10565162
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine
SMILESC=C[C@@](C)(/C=N/N1CCC[C@H]1COC)Cc1ccccc1
InChIInChI=1S/C18H26N2O/c1-4-18(2,13-16-9-6-5-7-10-16)15-19-20-12-8-11-17(20)14-21-3/h4-7,9-10,15,17H,1,8,11-14H2,2-3H3/b19-15+/t17-,18+/m0/s1
InChIKeyCMLDNTVJYVSMSL-KXKYBSKFSA-N
XLogP3.52
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine?
The IUPAC name of (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine (CID 10565162) is (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine.
What is the SMILES notation for (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine?
The canonical SMILES for (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine is C=C[C@@](C)(/C=N/N1CCC[C@H]1COC)Cc1ccccc1.
What is the InChIKey of (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine?
The InChIKey is CMLDNTVJYVSMSL-KXKYBSKFSA-N. The full InChI is InChI=1S/C18H26N2O/c1-4-18(2,13-16-9-6-5-7-10-16)15-19-20-12-8-11-17(20)14-21-3/h4-7,9-10,15,17H,1,8,11-14H2,2-3H3/b19-15+/t17-,18+/m0/s1.
What are the key properties of (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine?
(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine has a molecular weight of 286.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-3-en-1-imine is sourced from PubChem (CID 10565162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).