1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C21H31IN4O3 — CID 111181346

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111181346) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111181346
• Molecular Formula: C21H31IN4O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.14
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OC)cc1)NCC(c1ccc(C)o1)N1CCOCC1.I
• InChI: InChI=1S/C21H30N4O3.HI/c1-16-4-9-20(28-16)19(25-10-12-27-13-11-25)15-24-21(22-2)23-14-17-5-7-18(26-3)8-6-17;/h4-9,19H,10-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: MQQMPXFWVSXTDU-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	2.95
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-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111181346) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)cc1)NCC(c1ccc(C)o1)N1CCOCC1.I.

What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The InChIKey is MQQMPXFWVSXTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-16-4-9-20(28-16)19(25-10-12-27-13-11-25)15-24-21(22-2)23-14-17-5-7-18(26-3)8-6-17;/h4-9,19H,10-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111181346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).