5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride

C25H32ClN3O2 — CID 45259652

IUPAC5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
SMILESCCOc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIInChI=1S/C25H31N3O2.ClH/c1-2-29-25-14-7-6-13-24(25)28-18-16-27(17-19-28)15-9-8-12-22-20-23(26-30-22)21-10-4-3-5-11-21;/h3-7,10-11,13-14,20H,2,8-9,12,15-19H2,1H3;1H
InChIKeyUFCRLKSPZDZEGL-UHFFFAOYSA-N
MW442.00 g/mol
LogP5.31
Rot. Bonds9

About 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride

5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride (PubChem CID 45259652) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
PubChem CID45259652
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
SMILESCCOc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIInChI=1S/C25H31N3O2.ClH/c1-2-29-25-14-7-6-13-24(25)28-18-16-27(17-19-28)15-9-8-12-22-20-23(26-30-22)21-10-4-3-5-11-21;/h3-7,10-11,13-14,20H,2,8-9,12,15-19H2,1H3;1H
InChIKeyUFCRLKSPZDZEGL-UHFFFAOYSA-N
XLogP5.31
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-phenyl-N-(2-propoxyphenyl)-1,2-oxazole-4-carboxamide
CID 2197808
3-(2-Chlorophenyl)-5-methylisoxazol-4-yl 4-(2-methoxyphenyl)piperazinyl ketone
CID 660070
[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 1011145
1-{4-[5-(4-Ethoxyphenyl)isoxazol-3-yl]butanoyl}-4-(4-methoxyphenyl)piperazine
CID 5309100
Benzenamine, 5-(4,5-dihydro-2-oxazolyl)-N,N-dimethyl-2-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)-
CID 5271238
(2-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-methyl-amine
CID 10407614
1-(3-Dimethylamino-4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-ethanone
CID 10478360
[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 25163087
[4-(2-Methoxy-phenyl)-piperazin-1-yl]-(5-phenyl-isoxazol-3-yl)-methanone
CID 1093741
1-(2-Methoxyphenyl)-4-{[5-(2-nitrophenyl)-2-furyl]methyl}piperazine
CID 1375626
1-[4-[4-[4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperazin-1-yl]phenyl]ethanone
CID 2524389
6-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-4-phenyl-6H-isoxazolo[3,4-d]pyridazin-7-one
CID 10095044

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride (CID 45259652) is 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride is CCOc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl.
What is the InChIKey of 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The InChIKey is UFCRLKSPZDZEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.ClH/c1-2-29-25-14-7-6-13-24(25)28-18-16-27(17-19-28)15-9-8-12-22-20-23(26-30-22)21-10-4-3-5-11-21;/h3-7,10-11,13-14,20H,2,8-9,12,15-19H2,1H3;1H.
What are the key properties of 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride has a molecular weight of 442.00 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45259652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).