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

C24H30ClN3O2 — CID 45259634

IUPAC5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-28-24-13-6-5-12-23(24)27-17-15-26(16-18-27)14-8-7-11-21-19-22(25-29-21)20-9-3-2-4-10-20;/h2-6,9-10,12-13,19H,7-8,11,14-18H2,1H3;1H
InChIKeyYANZQHIZNZEGKU-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.92
Rot. Bonds8

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

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride (PubChem CID 45259634) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
PubChem CID45259634
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-28-24-13-6-5-12-23(24)27-17-15-26(16-18-27)14-8-7-11-21-19-22(25-29-21)20-9-3-2-4-10-20;/h2-6,9-10,12-13,19H,7-8,11,14-18H2,1H3;1H
InChIKeyYANZQHIZNZEGKU-UHFFFAOYSA-N
XLogP4.92
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.92
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

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
(2-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-methyl-amine
CID 10407614
[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 25163087
[4-(3,5-Dimethoxyphenyl)piperazin-1-yl]-(3-methyl-4-phenyl-1,2-oxazol-5-yl)methanone
CID 72736710
[4-(2-Methoxy-phenyl)-piperazin-1-yl]-(5-phenyl-isoxazol-3-yl)-methanone
CID 1093741
[5-(3-Chlorophenyl)-3-isoxazolyl]-[4-(2-methoxyphenyl)-1-piperazinyl]methanone
CID 3242202
(5-(4-Chlorophenyl)isoxazol-3-yl)(4-(2-methoxyphenyl)piperazin-1-yl)methanone
CID 3245625
5-(4-Bromophenyl)isoxazol-3-yl 4-(2-methoxyphenyl)piperazinyl ketone
CID 5307350
[4-(2-Methoxyphenyl)piperazin-1-yl](3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9034187
6-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-4-phenyl-6H-isoxazolo[3,4-d]pyridazin-7-one
CID 10095044
5-(4-Fluorophenyl)isoxazol-3-yl 4-(2-methoxyphenyl)piperazinyl ketone
CID 15988797

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride (CID 45259634) is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride is COc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl.
What is the InChIKey of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The InChIKey is YANZQHIZNZEGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.ClH/c1-28-24-13-6-5-12-23(24)27-17-15-26(16-18-27)14-8-7-11-21-19-22(25-29-21)20-9-3-2-4-10-20;/h2-6,9-10,12-13,19H,7-8,11,14-18H2,1H3;1H.
What are the key properties of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride?
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride has a molecular weight of 427.98 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45259634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).