1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide

C19H30IN5O3 — CID 111655993

About 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111655993) has the molecular formula C19H30IN5O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 111655993
• Molecular Formula: C19H30IN5O3
• Molecular Weight: 503.39 g/mol
• Exact Mass: 503.14
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCOc1cccc(OC)c1.I
• InChI: InChI=1S/C19H29N5O3.HI/c1-5-20-18(22-14-19(2,25)15-12-23-24(3)13-15)21-9-10-27-17-8-6-7-16(11-17)26-4;/h6-8,11-13,25H,5,9-10,14H2,1-4H3,(H2,20,21,22);1H
• InChIKey: REOPEVVBYYVTCI-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide (CID 111655993) is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCOc1cccc(OC)c1.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide?

The InChIKey is REOPEVVBYYVTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.HI/c1-5-20-18(22-14-19(2,25)15-12-23-24(3)13-15)21-9-10-27-17-8-6-7-16(11-17)26-4;/h6-8,11-13,25H,5,9-10,14H2,1-4H3,(H2,20,21,22);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111655993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).