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

C20H29F3IN5O2 — CID 111189003

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

4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111189003) has the molecular formula C20H29F3IN5O2 and a molecular weight of 555.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111189003
• Molecular Formula: C20H29F3IN5O2
• Molecular Weight: 555.38 g/mol
• Exact Mass: 555.13
• IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I
• InChI: InChI=1S/C20H28F3N5O2.HI/c1-24-19(25-16-4-5-27(12-16)13-20(21,22)23)28-8-6-26(7-9-28)11-15-2-3-17-18(10-15)30-14-29-17;/h2-3,10,16H,4-9,11-14H2,1H3,(H,24,25);1H
• InChIKey: XMZPXEXBPGAONE-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 52.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.38
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide (CID 111189003) is 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.I.

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

The InChIKey is XMZPXEXBPGAONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O2.HI/c1-24-19(25-16-4-5-27(12-16)13-20(21,22)23)28-8-6-26(7-9-28)11-15-2-3-17-18(10-15)30-14-29-17;/h2-3,10,16H,4-9,11-14H2,1H3,(H,24,25);1H.

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

4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 555.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111189003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).