1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide

C20H30IN3O2S — CID 111214956

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111214956) has the molecular formula C20H30IN3O2S and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111214956
• Molecular Formula: C20H30IN3O2S
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.11
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CC)s1)NCCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C20H29N3O2S.HI/c1-5-16-8-9-17(26-16)14-23-20(21-6-2)22-12-11-15-7-10-18(24-3)19(13-15)25-4;/h7-10,13H,5-6,11-12,14H2,1-4H3,(H2,21,22,23);1H
• InChIKey: LKJVHXSIKOKESO-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111214956) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CC)s1)NCCc1ccc(OC)c(OC)c1.I.

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

The InChIKey is LKJVHXSIKOKESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S.HI/c1-5-16-8-9-17(26-16)14-23-20(21-6-2)22-12-11-15-7-10-18(24-3)19(13-15)25-4;/h7-10,13H,5-6,11-12,14H2,1-4H3,(H2,21,22,23);1H.

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111214956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).