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

C24H39IN4O2 — CID 111761272

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

1-[5-(diethylamino)pentan-2-yl]-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111761272) has the molecular formula C24H39IN4O2 and a molecular weight of 542.51 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111761272
• Molecular Formula: C24H39IN4O2
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.21
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN(CC)CCCC(C)N/C(=N/Cc1ccc(OC)cc1)NCCc1ccco1.I
• InChI: InChI=1S/C24H38N4O2.HI/c1-5-28(6-2)17-7-9-20(3)27-24(25-16-15-23-10-8-18-30-23)26-19-21-11-13-22(29-4)14-12-21;/h8,10-14,18,20H,5-7,9,15-17,19H2,1-4H3,(H2,25,26,27);1H
• InChIKey: MWJGRCWOQKJCEG-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	4.69
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-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111761272) is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N/Cc1ccc(OC)cc1)NCCc1ccco1.I.

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

The InChIKey is MWJGRCWOQKJCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2.HI/c1-5-28(6-2)17-7-9-20(3)27-24(25-16-15-23-10-8-18-30-23)26-19-21-11-13-22(29-4)14-12-21;/h8,10-14,18,20H,5-7,9,15-17,19H2,1-4H3,(H2,25,26,27);1H.

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

1-[5-(diethylamino)pentan-2-yl]-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 4.69, 13 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-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111761272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).