1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C23H41IN4O3 — CID 111369388

About 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111369388) has the molecular formula C23H41IN4O3 and a molecular weight of 548.51 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111369388
• Molecular Formula: C23H41IN4O3
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C23H40N4O3.HI/c1-6-24-23(26-15-20-17-27(12-13-30-20)16-18(2)3)25-11-7-8-19-9-10-21(28-4)22(14-19)29-5;/h9-10,14,18,20H,6-8,11-13,15-17H2,1-5H3,(H2,24,25,26);1H
• InChIKey: AKHOVEMBXPBZDR-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111369388) is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCc1ccc(OC)c(OC)c1.I.

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

The InChIKey is AKHOVEMBXPBZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3.HI/c1-6-24-23(26-15-20-17-27(12-13-30-20)16-18(2)3)25-11-7-8-19-9-10-21(28-4)22(14-19)29-5;/h9-10,14,18,20H,6-8,11-13,15-17H2,1-5H3,(H2,24,25,26);1H.

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

1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 548.51 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111369388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).