acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide

C33H40N6O7 — CID 137143239

About acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide

acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide (PubChem CID 137143239) has the molecular formula C33H40N6O7 and a molecular weight of 632.72 g/mol. Its IUPAC name is acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
• PubChem CID: 137143239
• Molecular Formula: C33H40N6O7
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.30
• IUPAC Name: acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2ccc(OC(C)C(=O)N(C)C)c(OCC)c2)c2nn(-c3ccccc3OC)c(=O)[nH]2)cc1
• InChI: InChI=1S/C31H36N6O5.C2H4O2/c1-6-41-27-18-22(15-16-26(27)42-19(2)30(38)36(3)4)23(17-20-11-13-21(14-12-20)28(32)33)29-34-31(39)37(35-29)24-9-7-8-10-25(24)40-5;1-2(3)4/h7-16,18-19,23H,6,17H2,1-5H3,(H3,32,33)(H,34,35,39);1H3,(H,3,4)
• InChIKey: IKXPRBXLDPUXQE-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 185.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?

The IUPAC name of acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide (CID 137143239) is acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide.

What is the SMILES notation for acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?

The canonical SMILES for acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide is CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2ccc(OC(C)C(=O)N(C)C)c(OCC)c2)c2nn(-c3ccccc3OC)c(=O)[nH]2)cc1.

What is the InChIKey of acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?

The InChIKey is IKXPRBXLDPUXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O5.C2H4O2/c1-6-41-27-18-22(15-16-26(27)42-19(2)30(38)36(3)4)23(17-20-11-13-21(14-12-20)28(32)33)29-34-31(39)37(35-29)24-9-7-8-10-25(24)40-5;1-2(3)4/h7-16,18-19,23H,6,17H2,1-5H3,(H3,32,33)(H,34,35,39);1H3,(H,3,4).

What are the key properties of acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?

acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide has a molecular weight of 632.72 g/mol, XLogP of 3.57, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[4-[2-(4-carbamimidoylphenyl)-1-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]ethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 137143239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).