2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid

C28H32FN3O3 — CID 142650014

About 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid (PubChem CID 142650014) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid
• PubChem CID: 142650014
• Molecular Formula: C28H32FN3O3
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CCC)cc(OC(CC)Cc3ccccc3F)c2)cc1
• InChI: InChI=1S/C28H32FN3O3/c1-3-7-18-14-21(26(28(33)34)32-22-12-10-19(11-13-22)27(30)31)17-24(15-18)35-23(4-2)16-20-8-5-6-9-25(20)29/h5-6,8-15,17,23,26,32H,3-4,7,16H2,1-2H3,(H3,30,31)(H,33,34)
• InChIKey: KMLKSBFHMQXSKU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 108.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid?

The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid (CID 142650014) is 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid.

What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid?

The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CCC)cc(OC(CC)Cc3ccccc3F)c2)cc1.

What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid?

The InChIKey is KMLKSBFHMQXSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-3-7-18-14-21(26(28(33)34)32-22-12-10-19(11-13-22)27(30)31)17-24(15-18)35-23(4-2)16-20-8-5-6-9-25(20)29/h5-6,8-15,17,23,26,32H,3-4,7,16H2,1-2H3,(H3,30,31)(H,33,34).

What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid?

2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid has a molecular weight of 477.58 g/mol, XLogP of 5.70, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid is sourced from PubChem (CID 142650014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).