N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C19H29IN6O2 — CID 111981396

About N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111981396) has the molecular formula C19H29IN6O2 and a molecular weight of 500.39 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111981396
• Molecular Formula: C19H29IN6O2
• Molecular Weight: 500.39 g/mol
• Exact Mass: 500.14
• IUPAC Name: N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: C/N=C(/NCCc1cccc(C(=O)NC)c1)NCCc1nc(C(C)C)no1.I
• InChI: InChI=1S/C19H28N6O2.HI/c1-13(2)17-24-16(27-25-17)9-11-23-19(21-4)22-10-8-14-6-5-7-15(12-14)18(26)20-3;/h5-7,12-13H,8-11H2,1-4H3,(H,20,26)(H2,21,22,23);1H
• InChIKey: BLPIPAOPJMCVAN-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 104.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111981396) is N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCCc1nc(C(C)C)no1.I.

What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is BLPIPAOPJMCVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.HI/c1-13(2)17-24-16(27-25-17)9-11-23-19(21-4)22-10-8-14-6-5-7-15(12-14)18(26)20-3;/h5-7,12-13H,8-11H2,1-4H3,(H,20,26)(H2,21,22,23);1H.

What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 500.39 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111981396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).