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

C24H30ClN3O — CID 45266055

IUPAC5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
SMILESCc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIInChI=1S/C24H29N3O.ClH/c1-20-9-5-6-13-24(20)27-17-15-26(16-18-27)14-8-7-12-22-19-23(25-28-22)21-10-3-2-4-11-21;/h2-6,9-11,13,19H,7-8,12,14-18H2,1H3;1H
InChIKeyUGDAYFSLNWLBJJ-UHFFFAOYSA-N
MW411.98 g/mol
LogP5.22
Rot. Bonds7

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

5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride (PubChem CID 45266055) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
PubChem CID45266055
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC Name5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
SMILESCc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIInChI=1S/C24H29N3O.ClH/c1-20-9-5-6-13-24(20)27-17-15-26(16-18-27)14-8-7-12-22-19-23(25-28-22)21-10-3-2-4-11-21;/h2-6,9-11,13,19H,7-8,12,14-18H2,1H3;1H
InChIKeyUGDAYFSLNWLBJJ-UHFFFAOYSA-N
XLogP5.22
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Propyl-5-(3-p-tolylisoxazol-5-yl)-1,2,3,6-tetrahydropyridine
CID 9817231
[2-(4-Phenylpiperazin-1-yl)ethyl]propyl(4,5,6,7-tetrahydrobenzo[c]isoxazol-5-yl)amine
CID 24866118
5-Phenylisoxazol-3-yl 4-phenylpiperazinyl ketone
CID 1250455
1-{[3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-4-phenylpiperazine
CID 1050462
[4-(2,3-Dimethylphenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 1220334
8-Methyl-2-(3-phenyl-isoxazol-5-yl)-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 10451052
1-(4-Chloro-benzyl)-4-[3-(4-chloro-phenyl)-isoxazol-5-yl]-piperidine
CID 10691599
N-(cyanomethyl)-3-(5-(4-(4-methylpiperazin-1-yl)phenyl)isoxazol-3-yl)benzamide
CID 53326758
N-ethyl-5-methyl-N,3-diphenyl-1,2-oxazole-4-carboxamide
CID 807628
3,4-dihydro-2H-quinolin-1-yl-[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone
CID 1093789
5-Methyl-3-phenylisoxazol-4-yl 4-benzylpiperazinyl ketone
CID 1358723
1-(2-Fluorophenyl)-4-[(5-phenyl-3-isoxazolyl)methyl]piperazine
CID 1484771

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride (CID 45266055) is 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride is Cc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl.
What is the InChIKey of 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The InChIKey is UGDAYFSLNWLBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O.ClH/c1-20-9-5-6-13-24(20)27-17-15-26(16-18-27)14-8-7-12-22-19-23(25-28-22)21-10-3-2-4-11-21;/h2-6,9-11,13,19H,7-8,12,14-18H2,1H3;1H.
What are the key properties of 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride has a molecular weight of 411.98 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45266055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).