1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C20H31IN4OS — CID 111524797

About 1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111524797) has the molecular formula C20H31IN4OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111524797
• Molecular Formula: C20H31IN4OS
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.13
• IUPAC Name: 1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(COC(C)(C)C)c1)NCc1ncc(C)s1.I
• InChI: InChI=1S/C20H30N4OS.HI/c1-6-21-19(24-13-18-22-11-15(2)26-18)23-12-16-8-7-9-17(10-16)14-25-20(3,4)5;/h7-11H,6,12-14H2,1-5H3,(H2,21,23,24);1H
• InChIKey: MFCVLZQKWBABCC-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	4.64
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-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111524797) is 1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COC(C)(C)C)c1)NCc1ncc(C)s1.I.

What is the InChIKey of 1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is MFCVLZQKWBABCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.HI/c1-6-21-19(24-13-18-22-11-15(2)26-18)23-12-16-8-7-9-17(10-16)14-25-20(3,4)5;/h7-11H,6,12-14H2,1-5H3,(H2,21,23,24);1H.

What are the key properties of 1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111524797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).