ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide

C23H29IN4O3 — CID 111412999

About ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide

ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111412999) has the molecular formula C23H29IN4O3 and a molecular weight of 536.41 g/mol. Its IUPAC name is ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
• PubChem CID: 111412999
• Molecular Formula: C23H29IN4O3
• Molecular Weight: 536.41 g/mol
• Exact Mass: 536.13
• IUPAC Name: ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
• SMILES: CCOC(=O)c1ccc(CN/C(=N\C)NCc2ccc(N3CCCC3=O)cc2)cc1.I
• InChI: InChI=1S/C23H28N4O3.HI/c1-3-30-22(29)19-10-6-17(7-11-19)15-25-23(24-2)26-16-18-8-12-20(13-9-18)27-14-4-5-21(27)28;/h6-13H,3-5,14-16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: VUEVGEMPCGORQJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.41
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?

The IUPAC name of ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111412999) is ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide.

What is the SMILES notation for ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?

The canonical SMILES for ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide is CCOC(=O)c1ccc(CN/C(=N\C)NCc2ccc(N3CCCC3=O)cc2)cc1.I.

What is the InChIKey of ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?

The InChIKey is VUEVGEMPCGORQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.HI/c1-3-30-22(29)19-10-6-17(7-11-19)15-25-23(24-2)26-16-18-8-12-20(13-9-18)27-14-4-5-21(27)28;/h6-13H,3-5,14-16H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?

ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 536.41 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111412999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).