N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C22H32IN5O2 — CID 111690665

About N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111690665) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
• PubChem CID: 111690665
• Molecular Formula: C22H32IN5O2
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCNC(=O)c1cccnc1.I
• InChI: InChI=1S/C22H31N5O2.HI/c1-5-24-21(26-14-13-25-20(28)18-10-8-12-23-15-18)27-16-17-9-6-7-11-19(17)29-22(2,3)4;/h6-12,15H,5,13-14,16H2,1-4H3,(H,25,28)(H2,24,26,27);1H
• InChIKey: MVVDZTGSXJVOQU-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 87.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111690665) is N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is CCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCNC(=O)c1cccnc1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

The InChIKey is MVVDZTGSXJVOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-5-24-21(26-14-13-25-20(28)18-10-8-12-23-15-18)27-16-17-9-6-7-11-19(17)29-22(2,3)4;/h6-12,15H,5,13-14,16H2,1-4H3,(H,25,28)(H2,24,26,27);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111690665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).