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

C23H29ClIN5O2 — CID 111413129

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

2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111413129) has the molecular formula C23H29ClIN5O2 and a molecular weight of 569.88 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111413129
• Molecular Formula: C23H29ClIN5O2
• Molecular Weight: 569.88 g/mol
• Exact Mass: 569.11
• IUPAC Name: 2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccccc1Cl.I
• InChI: InChI=1S/C23H28ClN5O2.HI/c1-2-25-23(27-14-13-26-22(31)19-6-3-4-7-20(19)24)28-16-17-9-11-18(12-10-17)29-15-5-8-21(29)30;/h3-4,6-7,9-12H,2,5,8,13-16H2,1H3,(H,26,31)(H2,25,27,28);1H
• InChIKey: MCWRURSLWVFLDA-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.88
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111413129) is 2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

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

The canonical SMILES for 2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccccc1Cl.I.

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

The InChIKey is MCWRURSLWVFLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2.HI/c1-2-25-23(27-14-13-26-22(31)19-6-3-4-7-20(19)24)28-16-17-9-11-18(12-10-17)29-15-5-8-21(29)30;/h3-4,6-7,9-12H,2,5,8,13-16H2,1H3,(H,26,31)(H2,25,27,28);1H.

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

2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 569.88 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111413129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).