2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C21H37IN4O4 — CID 111236654

About 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111236654) has the molecular formula C21H37IN4O4 and a molecular weight of 536.46 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
• PubChem CID: 111236654
• Molecular Formula: C21H37IN4O4
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.19
• IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NC(C)COC.I
• InChI: InChI=1S/C21H36N4O4.HI/c1-6-22-21(24-16(2)15-26-3)23-14-18(25-9-11-29-12-10-25)17-7-8-19(27-4)20(13-17)28-5;/h7-8,13,16,18H,6,9-12,14-15H2,1-5H3,(H2,22,23,24);1H
• InChIKey: MEDKBQYBIMABTQ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 76.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	2.29
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 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111236654) is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NC(C)COC.I.

What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?

The InChIKey is MEDKBQYBIMABTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4.HI/c1-6-22-21(24-16(2)15-26-3)23-14-18(25-9-11-29-12-10-25)17-7-8-19(27-4)20(13-17)28-5;/h7-8,13,16,18H,6,9-12,14-15H2,1-5H3,(H2,22,23,24);1H.

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

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111236654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).