1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C23H36IN5O3 — CID 111643149

About 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643149) has the molecular formula C23H36IN5O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111643149
• Molecular Formula: C23H36IN5O3
• Molecular Weight: 557.48 g/mol
• Exact Mass: 557.19
• IUPAC Name: 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NCCCOCC1CCOCC1.I
• InChI: InChI=1S/C23H35N5O3.HI/c1-3-24-23(25-12-4-14-31-18-19-10-15-30-16-11-19)26-17-20-9-13-28(27-20)21-5-7-22(29-2)8-6-21;/h5-9,13,19H,3-4,10-12,14-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: CXUXOXBHDVFSGP-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 81.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
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-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643149) is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NCCCOCC1CCOCC1.I.

What is the InChIKey of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is CXUXOXBHDVFSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3.HI/c1-3-24-23(25-12-4-14-31-18-19-10-15-30-16-11-19)26-17-20-9-13-28(27-20)21-5-7-22(29-2)8-6-21;/h5-9,13,19H,3-4,10-12,14-18H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 557.48 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).