acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate

C25H31N3O8 — CID 87905109

About acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate

acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate (PubChem CID 87905109) has the molecular formula C25H31N3O8 and a molecular weight of 501.54 g/mol. Its IUPAC name is acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate.

Molecular Properties

• Compound Name: acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate
• PubChem CID: 87905109
• Molecular Formula: C25H31N3O8
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.21
• IUPAC Name: acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)OC(C)=O)c2cc(OCC)c(OCC)cc2OC(C=O)OCC)cc1
• InChI: InChI=1S/C25H31N3O8/c1-5-32-20-12-18(19(13-21(20)33-6-2)36-22(14-29)34-7-3)23(25(31)35-15(4)30)28-17-10-8-16(9-11-17)24(26)27/h8-14,22-23,28H,5-7H2,1-4H3,(H3,26,27)
• InChIKey: XUFZBTKNPWGLKH-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 159.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate?

The IUPAC name of acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate (CID 87905109) is acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate.

What is the SMILES notation for acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate?

The canonical SMILES for acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate is [H]/N=C(\N)c1ccc(NC(C(=O)OC(C)=O)c2cc(OCC)c(OCC)cc2OC(C=O)OCC)cc1.

What is the InChIKey of acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate?

The InChIKey is XUFZBTKNPWGLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O8/c1-5-32-20-12-18(19(13-21(20)33-6-2)36-22(14-29)34-7-3)23(25(31)35-15(4)30)28-17-10-8-16(9-11-17)24(26)27/h8-14,22-23,28H,5-7H2,1-4H3,(H3,26,27).

What are the key properties of acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate?

acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate has a molecular weight of 501.54 g/mol, XLogP of 2.95, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate is sourced from PubChem (CID 87905109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).