1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide

C23H43IN4O — CID 110999396

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110999396) has the molecular formula C23H43IN4O and a molecular weight of 518.53 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110999396
• Molecular Formula: C23H43IN4O
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.25
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(COC(C)(C)C)c1.I
• InChI: InChI=1S/C23H42N4O.HI/c1-8-27(9-2)15-11-12-19(3)26-22(24-7)25-17-20-13-10-14-21(16-20)18-28-23(4,5)6;/h10,13-14,16,19H,8-9,11-12,15,17-18H2,1-7H3,(H2,24,25,26);1H
• InChIKey: YWMRYGMZMIBIQX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide (CID 110999396) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(COC(C)(C)C)c1.I.

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

The InChIKey is YWMRYGMZMIBIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O.HI/c1-8-27(9-2)15-11-12-19(3)26-22(24-7)25-17-20-13-10-14-21(16-20)18-28-23(4,5)6;/h10,13-14,16,19H,8-9,11-12,15,17-18H2,1-7H3,(H2,24,25,26);1H.

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

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.53 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110999396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).