1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

C33H43N3O4 — CID 70281268

About 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 70281268) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
• PubChem CID: 70281268
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
• SMILES: COCc1cc(/C=C/c2ccccc2OCC(O)CN2CCN(Cc3ccc(C4CCCCC4)cc3)CC2)on1
• InChI: InChI=1S/C33H43N3O4/c1-38-24-30-21-32(40-34-30)16-15-29-9-5-6-10-33(29)39-25-31(37)23-36-19-17-35(18-20-36)22-26-11-13-28(14-12-26)27-7-3-2-4-8-27/h5-6,9-16,21,27,31,37H,2-4,7-8,17-20,22-25H2,1H3/b16-15+
• InChIKey: KUENPFYXFTUCKY-FOCLMDBBSA-N
• XLogP: 5.60
• TPSA: 71.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

The IUPAC name of 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (CID 70281268) is 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is COCc1cc(/C=C/c2ccccc2OCC(O)CN2CCN(Cc3ccc(C4CCCCC4)cc3)CC2)on1.

What is the InChIKey of 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

The InChIKey is KUENPFYXFTUCKY-FOCLMDBBSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-38-24-30-21-32(40-34-30)16-15-29-9-5-6-10-33(29)39-25-31(37)23-36-19-17-35(18-20-36)22-26-11-13-28(14-12-26)27-7-3-2-4-8-27/h5-6,9-16,21,27,31,37H,2-4,7-8,17-20,22-25H2,1H3/b16-15+.

What are the key properties of 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 545.72 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 70281268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).