N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide

C16H22BrIN6 — CID 111978809

About N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide

N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 111978809) has the molecular formula C16H22BrIN6 and a molecular weight of 505.20 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 111978809
• Molecular Formula: C16H22BrIN6
• Molecular Weight: 505.20 g/mol
• Exact Mass: 504.01
• IUPAC Name: N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(Br)cc1)N1CCC(c2ncn[nH]2)CC1.I
• InChI: InChI=1S/C16H21BrN6.HI/c1-18-16(19-10-12-2-4-14(17)5-3-12)23-8-6-13(7-9-23)15-20-11-21-22-15;/h2-5,11,13H,6-10H2,1H3,(H,18,19)(H,20,21,22);1H
• InChIKey: MAYPISOTJGGDGP-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.20
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
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-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide (CID 111978809) is N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(Br)cc1)N1CCC(c2ncn[nH]2)CC1.I.

What is the InChIKey of N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is MAYPISOTJGGDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN6.HI/c1-18-16(19-10-12-2-4-14(17)5-3-12)23-8-6-13(7-9-23)15-20-11-21-22-15;/h2-5,11,13H,6-10H2,1H3,(H,18,19)(H,20,21,22);1H.

What are the key properties of N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide?

N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 505.20 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111978809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).