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

C22H25ClN4O2 — CID 164706988

IUPACN-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride
SMILESCC(=NOC(C)c1ccccc1)c1ccc(-c2noc(C3CCNC3)n2)cc1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-15(25-27-16(2)18-6-4-3-5-7-18)17-8-10-19(11-9-17)21-24-22(28-26-21)20-12-13-23-14-20;/h3-11,16,20,23H,12-14H2,1-2H3;1H
InChIKeyBXYRWXCNCKFHDT-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.74
Rot. Bonds6

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

N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride (PubChem CID 164706988) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride.

Molecular Properties

Compound NameN-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride
PubChem CID164706988
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC NameN-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride
SMILESCC(=NOC(C)c1ccccc1)c1ccc(-c2noc(C3CCNC3)n2)cc1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-15(25-27-16(2)18-6-4-3-5-7-18)17-8-10-19(11-9-17)21-24-22(28-26-21)20-12-13-23-14-20;/h3-11,16,20,23H,12-14H2,1-2H3;1H
InChIKeyBXYRWXCNCKFHDT-UHFFFAOYSA-N
XLogP4.74
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.74
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-phenylphenyl)methoxy]-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride
CID 172962463
(E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 154660733
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-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120841276
3-(6-methoxy-3-pyridinyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120840977
3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841699
3-(4-methylphenyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 29039427
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
3-(3-methoxyphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 63032530
3-(4-piperidin-1-ylphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841552

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride?
The IUPAC name of N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride (CID 164706988) is N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride.
What is the SMILES notation for N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride?
The canonical SMILES for N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride is CC(=NOC(C)c1ccccc1)c1ccc(-c2noc(C3CCNC3)n2)cc1.Cl.
What is the InChIKey of N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride?
The InChIKey is BXYRWXCNCKFHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.ClH/c1-15(25-27-16(2)18-6-4-3-5-7-18)17-8-10-19(11-9-17)21-24-22(28-26-21)20-12-13-23-14-20;/h3-11,16,20,23H,12-14H2,1-2H3;1H.
What are the key properties of N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride?
N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethoxy)-1-[4-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]ethanimine;hydrochloride is sourced from PubChem (CID 164706988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).