1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C22H37IN6 — CID 110999976

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 110999976) has the molecular formula C22H37IN6 and a molecular weight of 512.48 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 110999976
• Molecular Formula: C22H37IN6
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.21
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN(CC)CCCC(C)N/C(=N\C)NCCc1cnn(-c2ccccc2)c1.I
• InChI: InChI=1S/C22H36N6.HI/c1-5-27(6-2)16-10-11-19(3)26-22(23-4)24-15-14-20-17-25-28(18-20)21-12-8-7-9-13-21;/h7-9,12-13,17-19H,5-6,10-11,14-16H2,1-4H3,(H2,23,24,26);1H
• InChIKey: VMWJKRMFDGSSRO-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	3.71
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-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 110999976) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCCc1cnn(-c2ccccc2)c1.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The InChIKey is VMWJKRMFDGSSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6.HI/c1-5-27(6-2)16-10-11-19(3)26-22(23-4)24-15-14-20-17-25-28(18-20)21-12-8-7-9-13-21;/h7-9,12-13,17-19H,5-6,10-11,14-16H2,1-4H3,(H2,23,24,26);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110999976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).