1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C21H36IN5O2 — CID 111380122

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111380122) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111380122
• Molecular Formula: C21H36IN5O2
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.19
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
• SMILES: CCN1CCN(CC(C)CN/C(=N\C)NCCc2ccc3c(c2)OCO3)CC1.I
• InChI: InChI=1S/C21H35N5O2.HI/c1-4-25-9-11-26(12-10-25)15-17(2)14-24-21(22-3)23-8-7-18-5-6-19-20(13-18)28-16-27-19;/h5-6,13,17H,4,7-12,14-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: UAPCQXVVZRSHQF-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
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 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111380122) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is CCN1CCN(CC(C)CN/C(=N\C)NCCc2ccc3c(c2)OCO3)CC1.I.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

The InChIKey is UAPCQXVVZRSHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-4-25-9-11-26(12-10-25)15-17(2)14-24-21(22-3)23-8-7-18-5-6-19-20(13-18)28-16-27-19;/h5-6,13,17H,4,7-12,14-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111380122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).