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

C20H31IN4O3S — CID 111514273

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

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111514273) has the molecular formula C20H31IN4O3S and a molecular weight of 534.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111514273
• Molecular Formula: C20H31IN4O3S
• Molecular Weight: 534.46 g/mol
• Exact Mass: 534.12
• IUPAC Name: 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCC(c1cccs1)N1CCOCC1.I
• InChI: InChI=1S/C20H30N4O3S.HI/c1-3-21-19(23-15-20(2,25)18-7-4-10-27-18)22-14-16(17-6-5-13-28-17)24-8-11-26-12-9-24;/h4-7,10,13,16,25H,3,8-9,11-12,14-15H2,1-2H3,(H2,21,22,23);1H
• InChIKey: CJCCXTKUAOONOH-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 82.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111514273) is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCC(c1cccs1)N1CCOCC1.I.

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

The InChIKey is CJCCXTKUAOONOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S.HI/c1-3-21-19(23-15-20(2,25)18-7-4-10-27-18)22-14-16(17-6-5-13-28-17)24-8-11-26-12-9-24;/h4-7,10,13,16,25H,3,8-9,11-12,14-15H2,1-2H3,(H2,21,22,23);1H.

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

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 534.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111514273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).