acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide

C32H40N6O6 — CID 11227239

About acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide

acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide (PubChem CID 11227239) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
• PubChem CID: 11227239
• Molecular Formula: C32H40N6O6
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.30
• IUPAC Name: acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3cc(OC)ccc3C2=O)c(NCc2ccccc2NCC)c1
• InChI: InChI=1S/C30H36N6O4.C2H4O2/c1-4-33-25-9-7-6-8-20(25)16-34-26-15-19(27(31)32)10-11-21(26)17-35-28(37)30(40-5-2)36-18-22-14-23(39-3)12-13-24(22)29(36)38;1-2(3)4/h6-15,30,33-34H,4-5,16-18H2,1-3H3,(H3,31,32)(H,35,37);1H3,(H,3,4)
• InChIKey: SLNBFWCIZHHAMN-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 179.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide?

The IUPAC name of acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide (CID 11227239) is acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide.

What is the SMILES notation for acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide?

The canonical SMILES for acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide is CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3cc(OC)ccc3C2=O)c(NCc2ccccc2NCC)c1.

What is the InChIKey of acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide?

The InChIKey is SLNBFWCIZHHAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4.C2H4O2/c1-4-33-25-9-7-6-8-20(25)16-34-26-15-19(27(31)32)10-11-21(26)17-35-28(37)30(40-5-2)36-18-22-14-23(39-3)12-13-24(22)29(36)38;1-2(3)4/h6-15,30,33-34H,4-5,16-18H2,1-3H3,(H3,31,32)(H,35,37);1H3,(H,3,4).

What are the key properties of acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide?

acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide has a molecular weight of 604.71 g/mol, XLogP of 3.75, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide is sourced from PubChem (CID 11227239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).