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

C20H38IN5OS — CID 111284536

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

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284536) has the molecular formula C20H38IN5OS and a molecular weight of 523.53 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111284536
• Molecular Formula: C20H38IN5OS
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.18
• IUPAC Name: 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCN(C)C(C)CC.I
• InChI: InChI=1S/C20H37N5OS.HI/c1-5-17(3)24(4)10-9-22-20(21-6-2)23-16-18(19-8-7-15-27-19)25-11-13-26-14-12-25;/h7-8,15,17-18H,5-6,9-14,16H2,1-4H3,(H2,21,22,23);1H
• InChIKey: PSAMOUXTBCFTOU-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	3.02
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 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284536) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCN(C)C(C)CC.I.

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

The InChIKey is PSAMOUXTBCFTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5OS.HI/c1-5-17(3)24(4)10-9-22-20(21-6-2)23-16-18(19-8-7-15-27-19)25-11-13-26-14-12-25;/h7-8,15,17-18H,5-6,9-14,16H2,1-4H3,(H2,21,22,23);1H.

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

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 523.53 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).