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

C20H28IN5O3S — CID 111284520

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

1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111284520) has the molecular formula C20H28IN5O3S and a molecular weight of 545.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111284520
• Molecular Formula: C20H28IN5O3S
• Molecular Weight: 545.45 g/mol
• Exact Mass: 545.10
• IUPAC Name: 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC(c1cccs1)N1CCOCC1.I
• InChI: InChI=1S/C20H27N5O3S.HI/c1-2-21-20(22-14-16-5-3-6-17(13-16)25(26)27)23-15-18(19-7-4-12-29-19)24-8-10-28-11-9-24;/h3-7,12-13,18H,2,8-11,14-15H2,1H3,(H2,21,22,23);1H
• InChIKey: SJDZJPARJSCEGA-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 92.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.45
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111284520) is 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC(c1cccs1)N1CCOCC1.I.

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

The InChIKey is SJDZJPARJSCEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S.HI/c1-2-21-20(22-14-16-5-3-6-17(13-16)25(26)27)23-15-18(19-7-4-12-29-19)24-8-10-28-11-9-24;/h3-7,12-13,18H,2,8-11,14-15H2,1H3,(H2,21,22,23);1H.

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

1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 545.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111284520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).