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

C23H37IN6O3 — CID 109413904

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

N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109413904) has the molecular formula C23H37IN6O3 and a molecular weight of 572.49 g/mol. Its IUPAC name is N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109413904
• Molecular Formula: C23H37IN6O3
• Molecular Weight: 572.49 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1cnn(C)c1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
• InChI: InChI=1S/C23H36N6O3.HI/c1-6-24-23(25-8-7-18-15-26-27(2)16-18)29-11-9-28(10-12-29)17-19-13-20(30-3)22(32-5)21(14-19)31-4;/h13-16H,6-12,17H2,1-5H3,(H,24,25);1H
• InChIKey: VVOFCZYTENLHFU-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 76.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	2.39
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-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109413904) is N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1cnn(C)c1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I.

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

The InChIKey is VVOFCZYTENLHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3.HI/c1-6-24-23(25-8-7-18-15-26-27(2)16-18)29-11-9-28(10-12-29)17-19-13-20(30-3)22(32-5)21(14-19)31-4;/h13-16H,6-12,17H2,1-5H3,(H,24,25);1H.

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

N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 572.49 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109413904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).