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

C23H33IN4O3 — CID 111027191

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111027191) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111027191
• Molecular Formula: C23H33IN4O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.16
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: COc1ccc(C(CN/C(N)=N/Cc2ccc(OC)c(OC)c2)N2CCCC2)cc1.I
• InChI: InChI=1S/C23H32N4O3.HI/c1-28-19-9-7-18(8-10-19)20(27-12-4-5-13-27)16-26-23(24)25-15-17-6-11-21(29-2)22(14-17)30-3;/h6-11,14,20H,4-5,12-13,15-16H2,1-3H3,(H3,24,25,26);1H
• InChIKey: UJGCSCWKXZQMBG-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 81.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	3.57
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-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111027191) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is COc1ccc(C(CN/C(N)=N/Cc2ccc(OC)c(OC)c2)N2CCCC2)cc1.I.

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

The InChIKey is UJGCSCWKXZQMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-28-19-9-7-18(8-10-19)20(27-12-4-5-13-27)16-26-23(24)25-15-17-6-11-21(29-2)22(14-17)30-3;/h6-11,14,20H,4-5,12-13,15-16H2,1-3H3,(H3,24,25,26);1H.

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.57, 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-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111027191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).