2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid

C26H32N4O4 — CID 70158000

IUPAC2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid
SMILESN/C(=N\CCc1ccccc1)c1ccc(C2=NOC(CN3CCC(OCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C26H32N4O4/c27-26(28-13-10-19-4-2-1-3-5-19)21-8-6-20(7-9-21)24-16-23(34-29-24)17-30-14-11-22(12-15-30)33-18-25(31)32/h1-9,22-23H,10-18H2,(H2,27,28)(H,31,32)
InChIKeyXQHFDELOOSOBDH-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.69
Rot. Bonds10

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

2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid (PubChem CID 70158000) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid
PubChem CID70158000
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid
SMILESN/C(=N\CCc1ccccc1)c1ccc(C2=NOC(CN3CCC(OCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C26H32N4O4/c27-26(28-13-10-19-4-2-1-3-5-19)21-8-6-20(7-9-21)24-16-23(34-29-24)17-30-14-11-22(12-15-30)33-18-25(31)32/h1-9,22-23H,10-18H2,(H2,27,28)(H,31,32)
InChIKeyXQHFDELOOSOBDH-UHFFFAOYSA-N
XLogP2.69
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid (CID 70158000) is 2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]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-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid is N/C(=N\CCc1ccccc1)c1ccc(C2=NOC(CN3CCC(OCC(=O)O)CC3)C2)cc1.
What is the InChIKey of 2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is XQHFDELOOSOBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c27-26(28-13-10-19-4-2-1-3-5-19)21-8-6-20(7-9-21)24-16-23(34-29-24)17-30-14-11-22(12-15-30)33-18-25(31)32/h1-9,22-23H,10-18H2,(H2,27,28)(H,31,32).
What are the key properties of 2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid?
2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]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 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 70158000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).