2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

C24H33N3O5 — CID 111872259

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111872259) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
• PubChem CID: 111872259
• Molecular Formula: C24H33N3O5
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.24
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
• SMILES: COCCOCCCN/C(=N\Cc1ccc2c(c1)OCO2)Nc1ccc(OC(C)C)cc1
• InChI: InChI=1S/C24H33N3O5/c1-18(2)32-21-8-6-20(7-9-21)27-24(25-11-4-12-29-14-13-28-3)26-16-19-5-10-22-23(15-19)31-17-30-22/h5-10,15,18H,4,11-14,16-17H2,1-3H3,(H2,25,26,27)
• InChIKey: KJBHTZIAVRVXIY-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 82.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111872259) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is COCCOCCCN/C(=N\Cc1ccc2c(c1)OCO2)Nc1ccc(OC(C)C)cc1.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?

The InChIKey is KJBHTZIAVRVXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-18(2)32-21-8-6-20(7-9-21)27-24(25-11-4-12-29-14-13-28-3)26-16-19-5-10-22-23(15-19)31-17-30-22/h5-10,15,18H,4,11-14,16-17H2,1-3H3,(H2,25,26,27).

What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 443.54 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111872259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).