N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide

C23H30FIN4O — CID 111638803

About N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111638803) has the molecular formula C23H30FIN4O and a molecular weight of 524.42 g/mol. Its IUPAC name is N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
• PubChem CID: 111638803
• Molecular Formula: C23H30FIN4O
• Molecular Weight: 524.42 g/mol
• Exact Mass: 524.14
• IUPAC Name: N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCC1(c2cccc(F)c2)CC1.I
• InChI: InChI=1S/C23H29FN4O.HI/c1-25-22(27-17-23(12-13-23)19-9-6-10-20(24)15-19)26-14-11-21(29)28(2)16-18-7-4-3-5-8-18;/h3-10,15H,11-14,16-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: QSPOKJHJBQOFNX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?

The IUPAC name of N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111638803) is N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

What is the SMILES notation for N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?

The canonical SMILES for N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCC1(c2cccc(F)c2)CC1.I.

What is the InChIKey of N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?

The InChIKey is QSPOKJHJBQOFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O.HI/c1-25-22(27-17-23(12-13-23)19-9-6-10-20(24)15-19)26-14-11-21(29)28(2)16-18-7-4-3-5-8-18;/h3-10,15H,11-14,16-17H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?

N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 524.42 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111638803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).