2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid

C24H32N4O6 — CID 70072493

IUPAC2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid
SMILESCC1CN(N=Cc2ccc(C3=NOC(C(=O)N4CCC(OCC(=O)O)CC4)C3)cc2)CC(C)O1
InChIInChI=1S/C24H32N4O6/c1-16-13-28(14-17(2)33-16)25-12-18-3-5-19(6-4-18)21-11-22(34-26-21)24(31)27-9-7-20(8-10-27)32-15-23(29)30/h3-6,12,16-17,20,22H,7-11,13-15H2,1-2H3,(H,29,30)
InChIKeyLTMXDHDHBQGQOH-UHFFFAOYSA-N
MW472.54 g/mol
LogP1.71
Rot. Bonds7

About 2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid

2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid (PubChem CID 70072493) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid
PubChem CID70072493
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid
SMILESCC1CN(N=Cc2ccc(C3=NOC(C(=O)N4CCC(OCC(=O)O)CC4)C3)cc2)CC(C)O1
InChIInChI=1S/C24H32N4O6/c1-16-13-28(14-17(2)33-16)25-12-18-3-5-19(6-4-18)21-11-22(34-26-21)24(31)27-9-7-20(8-10-27)32-15-23(29)30/h3-6,12,16-17,20,22H,7-11,13-15H2,1-2H3,(H,29,30)
InChIKeyLTMXDHDHBQGQOH-UHFFFAOYSA-N
XLogP1.71
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid (CID 70072493) is 2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid is CC1CN(N=Cc2ccc(C3=NOC(C(=O)N4CCC(OCC(=O)O)CC4)C3)cc2)CC(C)O1.
What is the InChIKey of 2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is LTMXDHDHBQGQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-16-13-28(14-17(2)33-16)25-12-18-3-5-19(6-4-18)21-11-22(34-26-21)24(31)27-9-7-20(8-10-27)32-15-23(29)30/h3-6,12,16-17,20,22H,7-11,13-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid?
2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 472.54 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 70072493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).