(E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine

C24H28N4O2 — CID 154660733

IUPAC(E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
SMILESC/C(=N\OCCCCc1ccccc1)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C24H28N4O2/c1-18(27-29-16-6-5-9-19-7-3-2-4-8-19)20-10-12-21(13-11-20)23-26-24(30-28-23)22-14-15-25-17-22/h2-4,7-8,10-13,22,25H,5-6,9,14-17H2,1H3/b27-18+/t22-/m1/s1
InChIKeyZVFHFCKWPLNNNO-XHOYQDIRSA-N
MW404.51 g/mol
LogP4.58
Rot. Bonds9

About (E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine

(E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine (PubChem CID 154660733) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine.

Molecular Properties

Compound Name(E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
PubChem CID154660733
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
SMILESC/C(=N\OCCCCc1ccccc1)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C24H28N4O2/c1-18(27-29-16-6-5-9-19-7-3-2-4-8-19)20-10-12-21(13-11-20)23-26-24(30-28-23)22-14-15-25-17-22/h2-4,7-8,10-13,22,25H,5-6,9,14-17H2,1H3/b27-18+/t22-/m1/s1
InChIKeyZVFHFCKWPLNNNO-XHOYQDIRSA-N
XLogP4.58
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride
CID 172962463
(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155012974
3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012866
N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride
CID 164706988
5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole
CID 154661001
3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 155012950
3-(4-methoxyphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838044
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841376
(3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012808
3-[3-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012856
N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154660711
(3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013166

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine?
The IUPAC name of (E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine (CID 154660733) is (E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine.
What is the SMILES notation for (E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine?
The canonical SMILES for (E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine is C/C(=N\OCCCCc1ccccc1)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1.
What is the InChIKey of (E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine?
The InChIKey is ZVFHFCKWPLNNNO-XHOYQDIRSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18(27-29-16-6-5-9-19-7-3-2-4-8-19)20-10-12-21(13-11-20)23-26-24(30-28-23)22-14-15-25-17-22/h2-4,7-8,10-13,22,25H,5-6,9,14-17H2,1H3/b27-18+/t22-/m1/s1.
What are the key properties of (E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine?
(E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine has a molecular weight of 404.51 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine is sourced from PubChem (CID 154660733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).