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

C21H28IN5O3 — CID 111413725

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

2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (PubChem CID 111413725) has the molecular formula C21H28IN5O3 and a molecular weight of 525.39 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
• PubChem CID: 111413725
• Molecular Formula: C21H28IN5O3
• Molecular Weight: 525.39 g/mol
• Exact Mass: 525.12
• IUPAC Name: 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC(=O)NCc1ccco1.I
• InChI: InChI=1S/C21H27N5O3.HI/c1-2-22-21(25-15-19(27)23-14-18-5-4-12-29-18)24-13-16-7-9-17(10-8-16)26-11-3-6-20(26)28;/h4-5,7-10,12H,2-3,6,11,13-15H2,1H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: RRJZODQBMFQEQV-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 98.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.39
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
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 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (CID 111413725) is 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.

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

The canonical SMILES for 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC(=O)NCc1ccco1.I.

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

The InChIKey is RRJZODQBMFQEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.HI/c1-2-22-21(25-15-19(27)23-14-18-5-4-12-29-18)24-13-16-7-9-17(10-8-16)26-11-3-6-20(26)28;/h4-5,7-10,12H,2-3,6,11,13-15H2,1H3,(H,23,27)(H2,22,24,25);1H.

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

2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide has a molecular weight of 525.39 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is sourced from PubChem (CID 111413725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).