1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H35IN6O — CID 111851951

About 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111851951) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111851951
• Molecular Formula: C22H35IN6O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.19
• IUPAC Name: 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCN(CCOC)C1CC1.I
• InChI: InChI=1S/C22H34N6O.HI/c1-3-23-22(24-12-14-27(15-16-29-2)21-9-10-21)25-17-19-7-4-5-8-20(19)18-28-13-6-11-26-28;/h4-8,11,13,21H,3,9-10,12,14-18H2,1-2H3,(H2,23,24,25);1H
• InChIKey: OOWAUISLKQMJFH-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111851951) is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCN(CCOC)C1CC1.I.

What is the InChIKey of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is OOWAUISLKQMJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-3-23-22(24-12-14-27(15-16-29-2)21-9-10-21)25-17-19-7-4-5-8-20(19)18-28-13-6-11-26-28;/h4-8,11,13,21H,3,9-10,12,14-18H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111851951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).