1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide

C24H33IN4O3 — CID 110053151

About 1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110053151) has the molecular formula C24H33IN4O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110053151
• Molecular Formula: C24H33IN4O3
• Molecular Weight: 552.46 g/mol
• Exact Mass: 552.16
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CC1CCCCC1N/C(=N/Cc1ccc(N2CCOC2=O)cc1)NCCc1ccco1.I
• InChI: InChI=1S/C24H32N4O3.HI/c1-18-5-2-3-7-22(18)27-23(25-13-12-21-6-4-15-30-21)26-17-19-8-10-20(11-9-19)28-14-16-31-24(28)29;/h4,6,8-11,15,18,22H,2-3,5,7,12-14,16-17H2,1H3,(H2,25,26,27);1H
• InChIKey: NGFOMHAUBPMOOI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	4.71
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-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide (CID 110053151) is 1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide is CC1CCCCC1N/C(=N/Cc1ccc(N2CCOC2=O)cc1)NCCc1ccco1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is NGFOMHAUBPMOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.HI/c1-18-5-2-3-7-22(18)27-23(25-13-12-21-6-4-15-30-21)26-17-19-8-10-20(11-9-19)28-14-16-31-24(28)29;/h4,6,8-11,15,18,22H,2-3,5,7,12-14,16-17H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110053151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).