2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C24H31IN4O2S — CID 111284230

About 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284230) has the molecular formula C24H31IN4O2S and a molecular weight of 566.51 g/mol. Its IUPAC name is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111284230
• Molecular Formula: C24H31IN4O2S
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.12
• IUPAC Name: 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: I.c1ccc(C/N=C(\NCCc2ccco2)NCC(c2cccs2)N2CCOCC2)cc1
• InChI: InChI=1S/C24H30N4O2S.HI/c1-2-6-20(7-3-1)18-26-24(25-11-10-21-8-4-14-30-21)27-19-22(23-9-5-17-31-23)28-12-15-29-16-13-28;/h1-9,14,17,22H,10-13,15-16,18-19H2,(H2,25,26,27);1H
• InChIKey: CMTHQGIDFXHCLH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284230) is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is I.c1ccc(C/N=C(\NCCc2ccco2)NCC(c2cccs2)N2CCOCC2)cc1.

What is the InChIKey of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is CMTHQGIDFXHCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S.HI/c1-2-6-20(7-3-1)18-26-24(25-11-10-21-8-4-14-30-21)27-19-22(23-9-5-17-31-23)28-12-15-29-16-13-28;/h1-9,14,17,22H,10-13,15-16,18-19H2,(H2,25,26,27);1H.

What are the key properties of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 566.51 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).