2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid

C24H34N4O4 — CID 18423591

IUPAC2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2=NOC(CN3CCC(CC(=O)O)CC3)C2)cc1)N1CC(C)OC(C)C1
InChIInChI=1S/C24H34N4O4/c1-16-13-28(14-17(2)31-16)24(25)20-5-3-19(4-6-20)22-12-21(32-26-22)15-27-9-7-18(8-10-27)11-23(29)30/h3-6,16-18,21,25H,7-15H2,1-2H3,(H,29,30)/b25-24-
InChIKeyZYEXVRFCBPZSGJ-IZHYLOQSSA-N
MW442.56 g/mol
LogP2.80
Rot. Bonds6

About 2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid

2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 18423591) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID18423591
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2=NOC(CN3CCC(CC(=O)O)CC3)C2)cc1)N1CC(C)OC(C)C1
InChIInChI=1S/C24H34N4O4/c1-16-13-28(14-17(2)31-16)24(25)20-5-3-19(4-6-20)22-12-21(32-26-22)15-27-9-7-18(8-10-27)11-23(29)30/h3-6,16-18,21,25H,7-15H2,1-2H3,(H,29,30)/b25-24-
InChIKeyZYEXVRFCBPZSGJ-IZHYLOQSSA-N
XLogP2.80
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.80
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-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid (CID 18423591) is 2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)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-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid is [H]/N=C(/c1ccc(C2=NOC(CN3CCC(CC(=O)O)CC3)C2)cc1)N1CC(C)OC(C)C1.
What is the InChIKey of 2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is ZYEXVRFCBPZSGJ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-16-13-28(14-17(2)31-16)24(25)20-5-3-19(4-6-20)22-12-21(32-26-22)15-27-9-7-18(8-10-27)11-23(29)30/h3-6,16-18,21,25H,7-15H2,1-2H3,(H,29,30)/b25-24-.
What are the key properties of 2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 442.56 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-(2,6-dimethylmorpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 18423591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).