1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H39IN6 — CID 111000226

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111000226) has the molecular formula C23H39IN6 and a molecular weight of 526.51 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111000226
• Molecular Formula: C23H39IN6
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NC(C)CCCN(CC)CC.I
• InChI: InChI=1S/C23H38N6.HI/c1-5-24-23(27-20(4)11-9-15-28(6-2)7-3)25-18-21-12-8-13-22(17-21)19-29-16-10-14-26-29;/h8,10,12-14,16-17,20H,5-7,9,11,15,18-19H2,1-4H3,(H2,24,25,27);1H
• InChIKey: DIVDYHDMWGXYRN-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	4.11
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]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111000226) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NC(C)CCCN(CC)CC.I.

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

The InChIKey is DIVDYHDMWGXYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6.HI/c1-5-24-23(27-20(4)11-9-15-28(6-2)7-3)25-18-21-12-8-13-22(17-21)19-29-16-10-14-26-29;/h8,10,12-14,16-17,20H,5-7,9,11,15,18-19H2,1-4H3,(H2,24,25,27);1H.

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

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 526.51 g/mol, XLogP of 4.11, 12 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]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111000226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).