2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C23H35IN4O3 — CID 111841411

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111841411) has the molecular formula C23H35IN4O3 and a molecular weight of 542.46 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111841411
• Molecular Formula: C23H35IN4O3
• Molecular Weight: 542.46 g/mol
• Exact Mass: 542.18
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN1CCCC1CN/C(=N/Cc1ccc(OC)c(OC)c1)NCCc1ccco1.I
• InChI: InChI=1S/C23H34N4O3.HI/c1-4-27-13-5-7-19(27)17-26-23(24-12-11-20-8-6-14-30-20)25-16-18-9-10-21(28-2)22(15-18)29-3;/h6,8-10,14-15,19H,4-5,7,11-13,16-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: ZWUDWPGJFADRMP-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	3.68
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-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111841411) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN1CCCC1CN/C(=N/Cc1ccc(OC)c(OC)c1)NCCc1ccco1.I.

What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The InChIKey is ZWUDWPGJFADRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.HI/c1-4-27-13-5-7-19(27)17-26-23(24-12-11-20-8-6-14-30-20)25-16-18-9-10-21(28-2)22(15-18)29-3;/h6,8-10,14-15,19H,4-5,7,11-13,16-17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 3.68, 10 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-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111841411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).