[3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine

C26H34FN5O2 — CID 154660874

IUPAC[3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine
SMILESCN.COCc1ccc(F)cc1.[H]/N=C/N1CCC(c2nc(-c3ccc(/C(C)=C/C)cc3)no2)C1
InChIInChI=1S/C17H20N4O.C8H9FO.CH5N/c1-3-12(2)13-4-6-14(7-5-13)16-19-17(22-20-16)15-8-9-21(10-15)11-18;1-10-6-7-2-4-8(9)5-3-7;1-2/h3-7,11,15,18H,8-10H2,1-2H3;2-5H,6H2,1H3;2H2,1H3/b12-3+,18-11+;;
InChIKeyZKIQZSKPJWRZQX-LLJBFXRBSA-N
MW467.59 g/mol
LogP5.10
Rot. Bonds6

About [3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine

[3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine (PubChem CID 154660874) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is [3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine.

Molecular Properties

Compound Name[3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine
PubChem CID154660874
Molecular FormulaC26H34FN5O2
Molecular Weight467.59 g/mol
Exact Mass467.27
IUPAC Name[3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine
SMILESCN.COCc1ccc(F)cc1.[H]/N=C/N1CCC(c2nc(-c3ccc(/C(C)=C/C)cc3)no2)C1
InChIInChI=1S/C17H20N4O.C8H9FO.CH5N/c1-3-12(2)13-4-6-14(7-5-13)16-19-17(22-20-16)15-8-9-21(10-15)11-18;1-10-6-7-2-4-8(9)5-3-7;1-2/h3-7,11,15,18H,8-10H2,1-2H3;2-5H,6H2,1H3;2H2,1H3/b12-3+,18-11+;;
InChIKeyZKIQZSKPJWRZQX-LLJBFXRBSA-N
XLogP5.10
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine?
The IUPAC name of [3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine (CID 154660874) is [3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine.
What is the SMILES notation for [3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine?
The canonical SMILES for [3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine is CN.COCc1ccc(F)cc1.[H]/N=C/N1CCC(c2nc(-c3ccc(/C(C)=C/C)cc3)no2)C1.
What is the InChIKey of [3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine?
The InChIKey is ZKIQZSKPJWRZQX-LLJBFXRBSA-N. The full InChI is InChI=1S/C17H20N4O.C8H9FO.CH5N/c1-3-12(2)13-4-6-14(7-5-13)16-19-17(22-20-16)15-8-9-21(10-15)11-18;1-10-6-7-2-4-8(9)5-3-7;1-2/h3-7,11,15,18H,8-10H2,1-2H3;2-5H,6H2,1H3;2H2,1H3/b12-3+,18-11+;;.
What are the key properties of [3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine?
[3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine has a molecular weight of 467.59 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanimine;1-fluoro-4-(methoxymethyl)benzene;methanamine is sourced from PubChem (CID 154660874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).