N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C23H31FIN5O — CID 111411222

About N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111411222) has the molecular formula C23H31FIN5O and a molecular weight of 539.44 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111411222
• Molecular Formula: C23H31FIN5O
• Molecular Weight: 539.44 g/mol
• Exact Mass: 539.16
• IUPAC Name: N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)Nc1ccc(F)cc1)NCc1ccc(CN2CCCCC2)cc1.I
• InChI: InChI=1S/C23H30FN5O.HI/c1-25-23(27-16-22(30)28-21-11-9-20(24)10-12-21)26-15-18-5-7-19(8-6-18)17-29-13-3-2-4-14-29;/h5-12H,2-4,13-17H2,1H3,(H,28,30)(H2,25,26,27);1H
• InChIKey: XTRCTQDRHQSJQX-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 68.76 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	539.44
LogP ≤ 5	3.73
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-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111411222) is N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccc(F)cc1)NCc1ccc(CN2CCCCC2)cc1.I.

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

The InChIKey is XTRCTQDRHQSJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O.HI/c1-25-23(27-16-22(30)28-21-11-9-20(24)10-12-21)26-15-18-5-7-19(8-6-18)17-29-13-3-2-4-14-29;/h5-12H,2-4,13-17H2,1H3,(H,28,30)(H2,25,26,27);1H.

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

N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 539.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111411222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).