2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid

C25H37N5O4 — CID 18407624

About 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid

2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid (PubChem CID 18407624) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid
• PubChem CID: 18407624
• Molecular Formula: C25H37N5O4
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.28
• IUPAC Name: 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid
• SMILES: CC1CN(/N=C/c2ccc(C3=NOC(CN4CC(C)N(CC(=O)O)C(C)C4)C3)cc2)CC(C)O1
• InChI: InChI=1S/C25H37N5O4/c1-17-11-28(12-18(2)30(17)16-25(31)32)15-23-9-24(27-34-23)22-7-5-21(6-8-22)10-26-29-13-19(3)33-20(4)14-29/h5-8,10,17-20,23H,9,11-16H2,1-4H3,(H,31,32)/b26-10+
• InChIKey: WJKHVEJJNOQKLW-NSKAYECMSA-N
• XLogP: 2.10
• TPSA: 90.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid (CID 18407624) is 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid is CC1CN(/N=C/c2ccc(C3=NOC(CN4CC(C)N(CC(=O)O)C(C)C4)C3)cc2)CC(C)O1.

What is the InChIKey of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid?

The InChIKey is WJKHVEJJNOQKLW-NSKAYECMSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-17-11-28(12-18(2)30(17)16-25(31)32)15-23-9-24(27-34-23)22-7-5-21(6-8-22)10-26-29-13-19(3)33-20(4)14-29/h5-8,10,17-20,23H,9,11-16H2,1-4H3,(H,31,32)/b26-10+.

What are the key properties of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid?

2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid has a molecular weight of 471.60 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 18407624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).