(E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride

C27H27ClN4O2 — CID 172962463

IUPAC(E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride
SMILESC/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(-c2noc(C3CCNC3)n2)cc1.Cl
InChIInChI=1S/C27H26N4O2.ClH/c1-19(30-32-18-20-7-9-23(10-8-20)22-5-3-2-4-6-22)21-11-13-24(14-12-21)26-29-27(33-31-26)25-15-16-28-17-25;/h2-14,25,28H,15-18H2,1H3;1H/b30-19+;
InChIKeyAKVPPAIBGRKQDA-QUIZVCAPSA-N
MW474.99 g/mol
LogP5.84
Rot. Bonds7

About (E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride

(E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride (PubChem CID 172962463) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is (E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride.

Molecular Properties

Compound Name(E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride
PubChem CID172962463
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name(E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride
SMILESC/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(-c2noc(C3CCNC3)n2)cc1.Cl
InChIInChI=1S/C27H26N4O2.ClH/c1-19(30-32-18-20-7-9-23(10-8-20)22-5-3-2-4-6-22)21-11-13-24(14-12-21)26-29-27(33-31-26)25-15-16-28-17-25;/h2-14,25,28H,15-18H2,1H3;1H/b30-19+;
InChIKeyAKVPPAIBGRKQDA-QUIZVCAPSA-N
XLogP5.84
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 154660733
N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride
CID 164706988
(3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013166
3-[3-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012856
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841376
3-(4-methoxyphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838044
3-[3-[4-[N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155013027
5-[(2S,4S)-2-methylpiperidin-4-yl]-3-[4-(phenoxymethyl)phenyl]-1,2,4-oxadiazole
CID 120839428
3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 155012950
5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole
CID 154661001
(3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013026
3-(4-ethylphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 43627411

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride?
The IUPAC name of (E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride (CID 172962463) is (E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride.
What is the SMILES notation for (E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride?
The canonical SMILES for (E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride is C/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(-c2noc(C3CCNC3)n2)cc1.Cl.
What is the InChIKey of (E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride?
The InChIKey is AKVPPAIBGRKQDA-QUIZVCAPSA-N. The full InChI is InChI=1S/C27H26N4O2.ClH/c1-19(30-32-18-20-7-9-23(10-8-20)22-5-3-2-4-6-22)21-11-13-24(14-12-21)26-29-27(33-31-26)25-15-16-28-17-25;/h2-14,25,28H,15-18H2,1H3;1H/b30-19+;.
What are the key properties of (E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride?
(E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride has a molecular weight of 474.99 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride is sourced from PubChem (CID 172962463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).