3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C25H34IN5O2 — CID 111632153

About 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632153) has the molecular formula C25H34IN5O2 and a molecular weight of 563.48 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• PubChem CID: 111632153
• Molecular Formula: C25H34IN5O2
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.18
• IUPAC Name: 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCCc1cccc(C(=O)NC)c1.I
• InChI: InChI=1S/C25H33N5O2.HI/c1-3-27-25(28-13-12-19-7-5-10-22(16-19)24(32)26-2)29-17-20-8-4-9-21(15-20)18-30-14-6-11-23(30)31;/h4-5,7-10,15-16H,3,6,11-14,17-18H2,1-2H3,(H,26,32)(H2,27,28,29);1H
• InChIKey: OJNFNPNJTJRHBP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632153) is 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

What is the SMILES notation for 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The canonical SMILES for 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCCc1cccc(C(=O)NC)c1.I.

What is the InChIKey of 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The InChIKey is OJNFNPNJTJRHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2.HI/c1-3-27-25(28-13-12-19-7-5-10-22(16-19)24(32)26-2)29-17-20-8-4-9-21(15-20)18-30-14-6-11-23(30)31;/h4-5,7-10,15-16H,3,6,11-14,17-18H2,1-2H3,(H,26,32)(H2,27,28,29);1H.

What are the key properties of 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).