N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C24H33IN4O2 — CID 111619553

About N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111619553) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
• PubChem CID: 111619553
• Molecular Formula: C24H33IN4O2
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.16
• IUPAC Name: N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(NC(C)=O)c1)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C24H32N4O2.HI/c1-17-9-11-20(12-10-17)23-21(7-5-13-30-23)16-27-24(25-3)26-15-19-6-4-8-22(14-19)28-18(2)29;/h4,6,8-12,14,21,23H,5,7,13,15-16H2,1-3H3,(H,28,29)(H2,25,26,27);1H
• InChIKey: CXXVQJQADNHTQE-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	4.40
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-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111619553) is N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

What is the SMILES notation for N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The canonical SMILES for N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(\NCc1cccc(NC(C)=O)c1)NCC1CCCOC1c1ccc(C)cc1.I.

What is the InChIKey of N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The InChIKey is CXXVQJQADNHTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-17-9-11-20(12-10-17)23-21(7-5-13-30-23)16-27-24(25-3)26-15-19-6-4-8-22(14-19)28-18(2)29;/h4,6,8-12,14,21,23H,5,7,13,15-16H2,1-3H3,(H,28,29)(H2,25,26,27);1H.

What are the key properties of N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111619553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).