5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid

C22H26FN3O4 — CID 22265227

About 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid

5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid (PubChem CID 22265227) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
• PubChem CID: 22265227
• Molecular Formula: C22H26FN3O4
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.19
• IUPAC Name: 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
• SMILES: CC1CN(C(=O)COc2ccc(N)cc2C(=O)O)C(C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C22H26FN3O4/c1-14-11-26(15(2)10-25(14)12-16-3-5-17(23)6-4-16)21(27)13-30-20-8-7-18(24)9-19(20)22(28)29/h3-9,14-15H,10-13,24H2,1-2H3,(H,28,29)
• InChIKey: JUIJXKIBZKECGZ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

The IUPAC name of 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid (CID 22265227) is 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid.

What is the SMILES notation for 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

The canonical SMILES for 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid is CC1CN(C(=O)COc2ccc(N)cc2C(=O)O)C(C)CN1Cc1ccc(F)cc1.

What is the InChIKey of 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

The InChIKey is JUIJXKIBZKECGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-14-11-26(15(2)10-25(14)12-16-3-5-17(23)6-4-16)21(27)13-30-20-8-7-18(24)9-19(20)22(28)29/h3-9,14-15H,10-13,24H2,1-2H3,(H,28,29).

What are the key properties of 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?

5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid has a molecular weight of 415.47 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 22265227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).