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

C27H36ClN3O4 — CID 45264113

IUPAC3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
SMILESCCOc1ccccc1N1CCN(CCCCc2cc(-c3ccc(OC)c(OC)c3)no2)CC1.Cl
InChIInChI=1S/C27H35N3O4.ClH/c1-4-33-25-11-6-5-10-24(25)30-17-15-29(16-18-30)14-8-7-9-22-20-23(28-34-22)21-12-13-26(31-2)27(19-21)32-3;/h5-6,10-13,19-20H,4,7-9,14-18H2,1-3H3;1H
InChIKeyCMJPGSUXCUIISZ-UHFFFAOYSA-N
MW502.06 g/mol
LogP5.32
Rot. Bonds11

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

3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride (PubChem CID 45264113) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
PubChem CID45264113
Molecular FormulaC27H36ClN3O4
Molecular Weight502.06 g/mol
Exact Mass501.24
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
SMILESCCOc1ccccc1N1CCN(CCCCc2cc(-c3ccc(OC)c(OC)c3)no2)CC1.Cl
InChIInChI=1S/C27H35N3O4.ClH/c1-4-33-25-11-6-5-10-24(25)30-17-15-29(16-18-30)14-8-7-9-22-20-23(28-34-22)21-12-13-26(31-2)27(19-21)32-3;/h5-6,10-13,19-20H,4,7-9,14-18H2,1-3H3;1H
InChIKeyCMJPGSUXCUIISZ-UHFFFAOYSA-N
XLogP5.32
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride (CID 45264113) is 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride is CCOc1ccccc1N1CCN(CCCCc2cc(-c3ccc(OC)c(OC)c3)no2)CC1.Cl.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
The InChIKey is CMJPGSUXCUIISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4.ClH/c1-4-33-25-11-6-5-10-24(25)30-17-15-29(16-18-30)14-8-7-9-22-20-23(28-34-22)21-12-13-26(31-2)27(19-21)32-3;/h5-6,10-13,19-20H,4,7-9,14-18H2,1-3H3;1H.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride has a molecular weight of 502.06 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45264113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).