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

C26H32ClN3O2 — CID 45264067

IUPAC5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1.Cl
InChIInChI=1S/C26H31N3O2.ClH/c1-30-26-13-6-5-12-25(26)29-19-17-28(18-20-29)16-8-7-11-24-21-23(27-31-24)15-14-22-9-3-2-4-10-22;/h2-6,9-10,12-15,21H,7-8,11,16-20H2,1H3;1H/b15-14+;
InChIKeyBMJXSICDMCAUOP-WPDLWGESSA-N
MW454.01 g/mol
LogP5.42
Rot. Bonds9

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

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride (PubChem CID 45264067) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride
PubChem CID45264067
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1.Cl
InChIInChI=1S/C26H31N3O2.ClH/c1-30-26-13-6-5-12-25(26)29-19-17-28(18-20-29)16-8-7-11-24-21-23(27-31-24)15-14-22-9-3-2-4-10-22;/h2-6,9-10,12-15,21H,7-8,11,16-20H2,1H3;1H/b15-14+;
InChIKeyBMJXSICDMCAUOP-WPDLWGESSA-N
XLogP5.42
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 55.42
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride (CID 45264067) is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride is COc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1.Cl.
What is the InChIKey of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride?
The InChIKey is BMJXSICDMCAUOP-WPDLWGESSA-N. The full InChI is InChI=1S/C26H31N3O2.ClH/c1-30-26-13-6-5-12-25(26)29-19-17-28(18-20-29)16-8-7-11-24-21-23(27-31-24)15-14-22-9-3-2-4-10-22;/h2-6,9-10,12-15,21H,7-8,11,16-20H2,1H3;1H/b15-14+;.
What are the key properties of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride?
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride has a molecular weight of 454.01 g/mol, XLogP of 5.42, 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-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45264067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).