1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C21H38IN5O2 — CID 111676537

About 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111676537) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111676537
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCC(=O)N1CCCCC1C.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-5-17(6-2)19-14-18(28-25-19)15-24-21(22-7-3)23-12-11-20(27)26-13-9-8-10-16(26)4;/h14,16-17H,5-13,15H2,1-4H3,(H2,22,23,24);1H
• InChIKey: YISSZYFMCSNKSF-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 82.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	4.04
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-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111676537) is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCC(=O)N1CCCCC1C.I.

What is the InChIKey of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is YISSZYFMCSNKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-5-17(6-2)19-14-18(28-25-19)15-24-21(22-7-3)23-12-11-20(27)26-13-9-8-10-16(26)4;/h14,16-17H,5-13,15H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111676537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).