1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H36IN5O — CID 111393640

About 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111393640) has the molecular formula C23H36IN5O and a molecular weight of 525.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111393640
• Molecular Formula: C23H36IN5O
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.20
• IUPAC Name: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC(c1ccco1)N(C)C.I
• InChI: InChI=1S/C23H35N5O.HI/c1-4-24-23(26-17-21(27(2)3)22-8-7-15-29-22)25-16-19-9-11-20(12-10-19)18-28-13-5-6-14-28;/h7-12,15,21H,4-6,13-14,16-18H2,1-3H3,(H2,24,25,26);1H
• InChIKey: QWTUNNZOWMWIIH-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 56.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	3.85
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-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111393640) is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC(c1ccco1)N(C)C.I.

What is the InChIKey of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is QWTUNNZOWMWIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O.HI/c1-4-24-23(26-17-21(27(2)3)22-8-7-15-29-22)25-16-19-9-11-20(12-10-19)18-28-13-5-6-14-28;/h7-12,15,21H,4-6,13-14,16-18H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111393640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).