N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

C23H30IN5O2 — CID 111912711

About N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111912711) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
• PubChem CID: 111912711
• Molecular Formula: C23H30IN5O2
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.14
• IUPAC Name: N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
• SMILES: CCCC(=O)Nc1ccc(CN/C(=N\C)NC2CC(=O)N(c3ccccc3)C2)cc1.I
• InChI: InChI=1S/C23H29N5O2.HI/c1-3-7-21(29)26-18-12-10-17(11-13-18)15-25-23(24-2)27-19-14-22(30)28(16-19)20-8-5-4-6-9-20;/h4-6,8-13,19H,3,7,14-16H2,1-2H3,(H,26,29)(H2,24,25,27);1H
• InChIKey: CSJXHWZUOQSAFQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	3.51
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 N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?

The IUPAC name of N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111912711) is N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

What is the SMILES notation for N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?

The canonical SMILES for N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1ccc(CN/C(=N\C)NC2CC(=O)N(c3ccccc3)C2)cc1.I.

What is the InChIKey of N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?

The InChIKey is CSJXHWZUOQSAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-3-7-21(29)26-18-12-10-17(11-13-18)15-25-23(24-2)27-19-14-22(30)28(16-19)20-8-5-4-6-9-20;/h4-6,8-13,19H,3,7,14-16H2,1-2H3,(H,26,29)(H2,24,25,27);1H.

What are the key properties of N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?

N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111912711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).