2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine

C23H38N4O4 — CID 111863243

About 2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine

2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111863243) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

• Compound Name: 2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
• PubChem CID: 111863243
• Molecular Formula: C23H38N4O4
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.29
• IUPAC Name: 2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
• SMILES: COCCOCCC/N=C(\NCCC(=O)N1CCCC1)Nc1ccc(OC(C)C)cc1
• InChI: InChI=1S/C23H38N4O4/c1-19(2)31-21-9-7-20(8-10-21)26-23(24-12-6-16-30-18-17-29-3)25-13-11-22(28)27-14-4-5-15-27/h7-10,19H,4-6,11-18H2,1-3H3,(H2,24,25,26)
• InChIKey: GFZKESRWBCAMJN-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	2.90
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-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine?

The IUPAC name of 2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine (CID 111863243) is 2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine.

What is the SMILES notation for 2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine?

The canonical SMILES for 2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine is COCCOCCC/N=C(\NCCC(=O)N1CCCC1)Nc1ccc(OC(C)C)cc1.

What is the InChIKey of 2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine?

The InChIKey is GFZKESRWBCAMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-19(2)31-21-9-7-20(8-10-21)26-23(24-12-6-16-30-18-17-29-3)25-13-11-22(28)27-14-4-5-15-27/h7-10,19H,4-6,11-18H2,1-3H3,(H2,24,25,26).

What are the key properties of 2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine?

2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 434.58 g/mol, XLogP of 2.90, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111863243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).