2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide

C24H35IN4O3 — CID 111054390

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111054390) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111054390
• Molecular Formula: C24H35IN4O3
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.18
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• SMILES: COc1ccc(C/N=C(\N)NCC(c2ccccc2OC)N2CCCCC2)cc1OC.I
• InChI: InChI=1S/C24H34N4O3.HI/c1-29-21-10-6-5-9-19(21)20(28-13-7-4-8-14-28)17-27-24(25)26-16-18-11-12-22(30-2)23(15-18)31-3;/h5-6,9-12,15,20H,4,7-8,13-14,16-17H2,1-3H3,(H3,25,26,27);1H
• InChIKey: CZWDSXTXNNUPNU-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 81.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	3.96
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 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (CID 111054390) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCC(c2ccccc2OC)N2CCCCC2)cc1OC.I.

What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is CZWDSXTXNNUPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-29-21-10-6-5-9-19(21)20(28-13-7-4-8-14-28)17-27-24(25)26-16-18-11-12-22(30-2)23(15-18)31-3;/h5-6,9-12,15,20H,4,7-8,13-14,16-17H2,1-3H3,(H3,25,26,27);1H.

What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111054390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).