5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid

C21H23F2IN4O3 — CID 22244042

About 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid

5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 22244042) has the molecular formula C21H23F2IN4O3 and a molecular weight of 544.34 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

• Compound Name: 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
• PubChem CID: 22244042
• Molecular Formula: C21H23F2IN4O3
• Molecular Weight: 544.34 g/mol
• Exact Mass: 544.08
• IUPAC Name: 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
• SMILES: Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCN(CCN)CC2)c(F)c1F
• InChI: InChI=1S/C21H23F2IN4O3/c1-12-10-13(24)2-3-16(12)26-19-15(21(30)31)11-14(17(22)18(19)23)20(29)28-8-6-27(5-4-25)7-9-28/h2-3,10-11,26H,4-9,25H2,1H3,(H,30,31)
• InChIKey: PCSQPJNQVSSDOI-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 98.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.34
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?

The IUPAC name of 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid (CID 22244042) is 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid.

What is the SMILES notation for 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?

The canonical SMILES for 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCN(CCN)CC2)c(F)c1F.

What is the InChIKey of 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?

The InChIKey is PCSQPJNQVSSDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2IN4O3/c1-12-10-13(24)2-3-16(12)26-19-15(21(30)31)11-14(17(22)18(19)23)20(29)28-8-6-27(5-4-25)7-9-28/h2-3,10-11,26H,4-9,25H2,1H3,(H,30,31).

What are the key properties of 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?

5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 544.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 22244042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).