N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C22H28FIN4O — CID 111639557

About N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111639557) has the molecular formula C22H28FIN4O and a molecular weight of 510.40 g/mol. Its IUPAC name is N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• PubChem CID: 111639557
• Molecular Formula: C22H28FIN4O
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.13
• IUPAC Name: N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(NC(C)=O)cc1)NCC1(c2cccc(F)c2)CC1.I
• InChI: InChI=1S/C22H27FN4O.HI/c1-16(28)27-20-8-6-17(7-9-20)10-13-25-21(24-2)26-15-22(11-12-22)18-4-3-5-19(23)14-18;/h3-9,14H,10-13,15H2,1-2H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: MUGVAPMACMAWBI-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 65.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
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-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111639557) is N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

What is the SMILES notation for N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The canonical SMILES for N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is C/N=C(\NCCc1ccc(NC(C)=O)cc1)NCC1(c2cccc(F)c2)CC1.I.

What is the InChIKey of N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The InChIKey is MUGVAPMACMAWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O.HI/c1-16(28)27-20-8-6-17(7-9-20)10-13-25-21(24-2)26-15-22(11-12-22)18-4-3-5-19(23)14-18;/h3-9,14H,10-13,15H2,1-2H3,(H,27,28)(H2,24,25,26);1H.

What are the key properties of N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 510.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111639557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).