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

C20H28N4O3 — CID 70071173

IUPAC2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
SMILESCCNN=Cc1ccc(C2=NOC(CN3CCC(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C20H28N4O3/c1-2-21-22-13-16-3-5-17(6-4-16)19-12-18(27-23-19)14-24-9-7-15(8-10-24)11-20(25)26/h3-6,13,15,18,21H,2,7-12,14H2,1H3,(H,25,26)
InChIKeyAPIQCGBQARIFNP-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.31
Rot. Bonds8

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

2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 70071173) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID70071173
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
SMILESCCNN=Cc1ccc(C2=NOC(CN3CCC(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C20H28N4O3/c1-2-21-22-13-16-3-5-17(6-4-16)19-12-18(27-23-19)14-24-9-7-15(8-10-24)11-20(25)26/h3-6,13,15,18,21H,2,7-12,14H2,1H3,(H,25,26)
InChIKeyAPIQCGBQARIFNP-UHFFFAOYSA-N
XLogP2.31
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid (CID 70071173) is 2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid is CCNN=Cc1ccc(C2=NOC(CN3CCC(CC(=O)O)CC3)C2)cc1.
What is the InChIKey of 2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is APIQCGBQARIFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-2-21-22-13-16-3-5-17(6-4-16)19-12-18(27-23-19)14-24-9-7-15(8-10-24)11-20(25)26/h3-6,13,15,18,21H,2,7-12,14H2,1H3,(H,25,26).
What are the key properties of 2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 372.47 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-[(ethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70071173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).