2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C22H37N3O4 — CID 111408901

About 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111408901) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• PubChem CID: 111408901
• Molecular Formula: C22H37N3O4
• Molecular Weight: 407.56 g/mol
• Exact Mass: 407.28
• IUPAC Name: 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• SMILES: CCN/C(=N\CCCc1ccc(OC)c(OC)c1)NCCCOCC1CCCO1
• InChI: InChI=1S/C22H37N3O4/c1-4-23-22(25-13-7-14-28-17-19-9-6-15-29-19)24-12-5-8-18-10-11-20(26-2)21(16-18)27-3/h10-11,16,19H,4-9,12-15,17H2,1-3H3,(H2,23,24,25)
• InChIKey: BYLXIJVZOKQYMF-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 73.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.56
LogP ≤ 5	2.78
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111408901) is 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCc1ccc(OC)c(OC)c1)NCCCOCC1CCCO1.

What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The InChIKey is BYLXIJVZOKQYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-4-23-22(25-13-7-14-28-17-19-9-6-15-29-19)24-12-5-8-18-10-11-20(26-2)21(16-18)27-3/h10-11,16,19H,4-9,12-15,17H2,1-3H3,(H2,23,24,25).

What are the key properties of 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 407.56 g/mol, XLogP of 2.78, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111408901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).