2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide

C23H31IN4O2 — CID 111574456

About 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide

2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111574456) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111574456
• Molecular Formula: C23H31IN4O2
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.15
• IUPAC Name: 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C#N)c1)NCCCc1ccc(OC)c(OCC)c1.I
• InChI: InChI=1S/C23H30N4O2.HI/c1-4-25-23(27-17-20-9-6-8-19(14-20)16-24)26-13-7-10-18-11-12-21(28-3)22(15-18)29-5-2;/h6,8-9,11-12,14-15H,4-5,7,10,13,17H2,1-3H3,(H2,25,26,27);1H
• InChIKey: MAPJAIGISOAXLS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide (CID 111574456) is 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(C#N)c1)NCCCc1ccc(OC)c(OCC)c1.I.

What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?

The InChIKey is MAPJAIGISOAXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-4-25-23(27-17-20-9-6-8-19(14-20)16-24)26-13-7-10-18-11-12-21(28-3)22(15-18)29-5-2;/h6,8-9,11-12,14-15H,4-5,7,10,13,17H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?

2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111574456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).