4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

C24H30IN7O2 — CID 111188958

About 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111188958) has the molecular formula C24H30IN7O2 and a molecular weight of 575.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111188958
• Molecular Formula: C24H30IN7O2
• Molecular Weight: 575.46 g/mol
• Exact Mass: 575.15
• IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(-n2cccn2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
• InChI: InChI=1S/C24H29N7O2.HI/c1-2-25-24(27-16-19-6-8-26-23(15-19)31-9-3-7-28-31)30-12-10-29(11-13-30)17-20-4-5-21-22(14-20)33-18-32-21;/h3-9,14-15H,2,10-13,16-18H2,1H3,(H,25,27);1H
• InChIKey: DIGBCTTWLGGPRA-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 80.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	2.90
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 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111188958) is 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I.

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

The InChIKey is DIGBCTTWLGGPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2.HI/c1-2-25-24(27-16-19-6-8-26-23(15-19)31-9-3-7-28-31)30-12-10-29(11-13-30)17-20-4-5-21-22(14-20)33-18-32-21;/h3-9,14-15H,2,10-13,16-18H2,1H3,(H,25,27);1H.

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

4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 575.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111188958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).