1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C20H29IN4O3 — CID 111983174

About 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111983174) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111983174
• Molecular Formula: C20H29IN4O3
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.13
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C=CCOc1ccccc1C/N=C(\NCC)NCCN1C(=O)CCCC1=O.I
• InChI: InChI=1S/C20H28N4O3.HI/c1-3-14-27-17-9-6-5-8-16(17)15-23-20(21-4-2)22-12-13-24-18(25)10-7-11-19(24)26;/h3,5-6,8-9H,1,4,7,10-15H2,2H3,(H2,21,22,23);1H
• InChIKey: BWKQLNXUWSQEEL-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	2.46
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111983174) is 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCCN1C(=O)CCCC1=O.I.

What is the InChIKey of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is BWKQLNXUWSQEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-3-14-27-17-9-6-5-8-16(17)15-23-20(21-4-2)22-12-13-24-18(25)10-7-11-19(24)26;/h3,5-6,8-9H,1,4,7,10-15H2,2H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111983174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).