N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H33IN6O3 — CID 109413744

About N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109413744) has the molecular formula C21H33IN6O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109413744
• Molecular Formula: C21H33IN6O3
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.17
• IUPAC Name: N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccnn1C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
• InChI: InChI=1S/C21H32N6O3.HI/c1-22-21(23-14-17-6-7-24-25(17)2)27-10-8-26(9-11-27)15-16-12-18(28-3)20(30-5)19(13-16)29-4;/h6-7,12-13H,8-11,14-15H2,1-5H3,(H,22,23);1H
• InChIKey: AHKYAWXANSSAAF-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 76.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109413744) is N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccnn1C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I.

What is the InChIKey of N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is AHKYAWXANSSAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3.HI/c1-22-21(23-14-17-6-7-24-25(17)2)27-10-8-26(9-11-27)15-16-12-18(28-3)20(30-5)19(13-16)29-4;/h6-7,12-13H,8-11,14-15H2,1-5H3,(H,22,23);1H.

What are the key properties of N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 544.44 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109413744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).