1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C23H36IN5O2S — CID 111837815

About 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111837815) has the molecular formula C23H36IN5O2S and a molecular weight of 573.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111837815
• Molecular Formula: C23H36IN5O2S
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.16
• IUPAC Name: 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1csc(C(C)C)n1)NCC(c1ccc(OC)cc1)N1CCOCC1.I
• InChI: InChI=1S/C23H35N5O2S.HI/c1-5-24-23(25-14-19-16-31-22(27-19)17(2)3)26-15-21(28-10-12-30-13-11-28)18-6-8-20(29-4)9-7-18;/h6-9,16-17,21H,5,10-15H2,1-4H3,(H2,24,25,26);1H
• InChIKey: PQHHJONIDHFJLA-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	4.02
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'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111837815) is 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1csc(C(C)C)n1)NCC(c1ccc(OC)cc1)N1CCOCC1.I.

What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is PQHHJONIDHFJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S.HI/c1-5-24-23(25-14-19-16-31-22(27-19)17(2)3)26-15-21(28-10-12-30-13-11-28)18-6-8-20(29-4)9-7-18;/h6-9,16-17,21H,5,10-15H2,1-4H3,(H2,24,25,26);1H.

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

1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 573.55 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111837815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).