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

C20H37IN4O3 — CID 111248070

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

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111248070) 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]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111248070
• Molecular Formula: C20H37IN4O3
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.19
• IUPAC Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCCN(C(C)C)C(C)C.I
• InChI: InChI=1S/C20H36N4O3.HI/c1-8-21-20(22-9-10-24(14(2)3)15(4)5)23-13-16-11-17(26-6)19(25)18(12-16)27-7;/h11-12,14-15,25H,8-10,13H2,1-7H3,(H2,21,22,23);1H
• InChIKey: CFNOQGQPZNDWNR-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• 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	3.20
H-Bond Donors ≤ 5	3
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]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111248070) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCCN(C(C)C)C(C)C.I.

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

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

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

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 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]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111248070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).