N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C22H31FIN5O — CID 111229990

About N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111229990) has the molecular formula C22H31FIN5O and a molecular weight of 527.43 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111229990
• Molecular Formula: C22H31FIN5O
• Molecular Weight: 527.43 g/mol
• Exact Mass: 527.16
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(F)cc1)NCc1cccc(C(=O)NCCN(C)C)c1.I
• InChI: InChI=1S/C22H30FN5O.HI/c1-24-22(26-12-11-17-7-9-20(23)10-8-17)27-16-18-5-4-6-19(15-18)21(29)25-13-14-28(2)3;/h4-10,15H,11-14,16H2,1-3H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: ROEULAHKOJSJPL-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	2.64
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-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111229990) is N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCCc1ccc(F)cc1)NCc1cccc(C(=O)NCCN(C)C)c1.I.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is ROEULAHKOJSJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O.HI/c1-24-22(26-12-11-17-7-9-20(23)10-8-17)27-16-18-5-4-6-19(15-18)21(29)25-13-14-28(2)3;/h4-10,15H,11-14,16H2,1-3H3,(H,25,29)(H2,24,26,27);1H.

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

N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 527.43 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111229990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).