2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid

C26H32N4O4 — CID 70070644

IUPAC2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(CC2CC(c3ccc(C=NNCCc4ccccc4)cc3)=NO2)CC1
InChIInChI=1S/C26H32N4O4/c31-26(32)19-33-23-11-14-30(15-12-23)18-24-16-25(29-34-24)22-8-6-21(7-9-22)17-28-27-13-10-20-4-2-1-3-5-20/h1-9,17,23-24,27H,10-16,18-19H2,(H,31,32)
InChIKeyOFCMHZZHNXDBOX-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.91
Rot. Bonds11

About 2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid

2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid (PubChem CID 70070644) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid
PubChem CID70070644
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(CC2CC(c3ccc(C=NNCCc4ccccc4)cc3)=NO2)CC1
InChIInChI=1S/C26H32N4O4/c31-26(32)19-33-23-11-14-30(15-12-23)18-24-16-25(29-34-24)22-8-6-21(7-9-22)17-28-27-13-10-20-4-2-1-3-5-20/h1-9,17,23-24,27H,10-16,18-19H2,(H,31,32)
InChIKeyOFCMHZZHNXDBOX-UHFFFAOYSA-N
XLogP2.91
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid (CID 70070644) is 2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(CC2CC(c3ccc(C=NNCCc4ccccc4)cc3)=NO2)CC1.
What is the InChIKey of 2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is OFCMHZZHNXDBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c31-26(32)19-33-23-11-14-30(15-12-23)18-24-16-25(29-34-24)22-8-6-21(7-9-22)17-28-27-13-10-20-4-2-1-3-5-20/h1-9,17,23-24,27H,10-16,18-19H2,(H,31,32).
What are the key properties of 2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid?
2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 464.57 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-[(2-phenylethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 70070644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).