N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C21H35IN8O — CID 111378583

About N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111378583) has the molecular formula C21H35IN8O and a molecular weight of 542.47 g/mol. Its IUPAC name is N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111378583
• Molecular Formula: C21H35IN8O
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.20
• IUPAC Name: N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCCc1nnc2n1CCCCC2)N1CCN(Cc2cc(C)on2)CC1.I
• InChI: InChI=1S/C21H34N8O.HI/c1-17-15-18(26-30-17)16-27-11-13-28(14-12-27)21(22-2)23-9-6-8-20-25-24-19-7-4-3-5-10-29(19)20;/h15H,3-14,16H2,1-2H3,(H,22,23);1H
• InChIKey: XSDRSEFRPMBBPI-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 87.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111378583) is N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCCc1nnc2n1CCCCC2)N1CCN(Cc2cc(C)on2)CC1.I.

What is the InChIKey of N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is XSDRSEFRPMBBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N8O.HI/c1-17-15-18(26-30-17)16-27-11-13-28(14-12-27)21(22-2)23-9-6-8-20-25-24-19-7-4-3-5-10-29(19)20;/h15H,3-14,16H2,1-2H3,(H,22,23);1H.

What are the key properties of N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 542.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111378583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).