methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C23H36IN7O2 — CID 111255096

About methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111255096) has the molecular formula C23H36IN7O2 and a molecular weight of 569.49 g/mol. Its IUPAC name is methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• PubChem CID: 111255096
• Molecular Formula: C23H36IN7O2
• Molecular Weight: 569.49 g/mol
• Exact Mass: 569.20
• IUPAC Name: methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• SMILES: COC(=O)C1CCN(/C(=N/Cc2nnc(C)n2C)NCCCN(C)c2ccccc2)CC1.I
• InChI: InChI=1S/C23H35N7O2.HI/c1-18-26-27-21(29(18)3)17-25-23(30-15-11-19(12-16-30)22(31)32-4)24-13-8-14-28(2)20-9-6-5-7-10-20;/h5-7,9-10,19H,8,11-17H2,1-4H3,(H,24,25);1H
• InChIKey: OLPUOIHADYUIKX-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	2.60
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 methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The IUPAC name of methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111255096) is methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

What is the SMILES notation for methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The canonical SMILES for methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is COC(=O)C1CCN(/C(=N/Cc2nnc(C)n2C)NCCCN(C)c2ccccc2)CC1.I.

What is the InChIKey of methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The InChIKey is OLPUOIHADYUIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O2.HI/c1-18-26-27-21(29(18)3)17-25-23(30-15-11-19(12-16-30)22(31)32-4)24-13-8-14-28(2)20-9-6-5-7-10-20;/h5-7,9-10,19H,8,11-17H2,1-4H3,(H,24,25);1H.

What are the key properties of methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 569.49 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111255096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).