1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide

C25H35IN4O3 — CID 111380148

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111380148) has the molecular formula C25H35IN4O3 and a molecular weight of 566.48 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111380148
• Molecular Formula: C25H35IN4O3
• Molecular Weight: 566.48 g/mol
• Exact Mass: 566.18
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc2c(c1)OCO2)NCC1CCN(Cc2ccc(OC)cc2)CC1.I
• InChI: InChI=1S/C25H34N4O3.HI/c1-26-25(27-12-9-19-5-8-23-24(15-19)32-18-31-23)28-16-20-10-13-29(14-11-20)17-21-3-6-22(30-2)7-4-21;/h3-8,15,20H,9-14,16-18H2,1-2H3,(H2,26,27,28);1H
• InChIKey: MATLGTRPTBZZMR-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	3.66
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-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111380148) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)OCO2)NCC1CCN(Cc2ccc(OC)cc2)CC1.I.

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

The InChIKey is MATLGTRPTBZZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.HI/c1-26-25(27-12-9-19-5-8-23-24(15-19)32-18-31-23)28-16-20-10-13-29(14-11-20)17-21-3-6-22(30-2)7-4-21;/h3-8,15,20H,9-14,16-18H2,1-2H3,(H2,26,27,28);1H.

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 566.48 g/mol, XLogP of 3.66, 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-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111380148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).