1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C20H37IN4O3 — CID 111247024

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111247024) has the molecular formula C20H37IN4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111247024
• Molecular Formula: C20H37IN4O3
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.19
• IUPAC Name: 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCN(C(C)C)C(C)C)NCc1cc(OC)c(OC)cc1OC.I
• InChI: InChI=1S/C20H36N4O3.HI/c1-14(2)24(15(3)4)10-9-22-20(21-5)23-13-16-11-18(26-7)19(27-8)12-17(16)25-6;/h11-12,14-15H,9-10,13H2,1-8H3,(H2,21,22,23);1H
• InChIKey: YRDQIRFWMJWQDM-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	3.11
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-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111247024) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCc1cc(OC)c(OC)cc1OC.I.

What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is YRDQIRFWMJWQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3.HI/c1-14(2)24(15(3)4)10-9-22-20(21-5)23-13-16-11-18(26-7)19(27-8)12-17(16)25-6;/h11-12,14-15H,9-10,13H2,1-8H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111247024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).