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

C23H29IN4O3 — CID 111162475

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

methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111162475) has the molecular formula C23H29IN4O3 and a molecular weight of 536.41 g/mol. Its IUPAC name is methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
• PubChem CID: 111162475
• Molecular Formula: C23H29IN4O3
• Molecular Weight: 536.41 g/mol
• Exact Mass: 536.13
• IUPAC Name: methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1ccc(C(=O)OC)cc1.I
• InChI: InChI=1S/C23H28N4O3.HI/c1-3-24-23(25-15-17-6-10-19(11-7-17)22(29)30-2)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: XPIDKLPTOYGDOH-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 methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?

The IUPAC name of methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111162475) is methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide.

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

The canonical SMILES for methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1ccc(C(=O)OC)cc1.I.

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

The InChIKey is XPIDKLPTOYGDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.HI/c1-3-24-23(25-15-17-6-10-19(11-7-17)22(29)30-2)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 methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?

methyl 4-[[[N-ethyl-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 methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111162475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).