2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C20H32N4O3 — CID 111146435

About 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111146435) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• PubChem CID: 111146435
• Molecular Formula: C20H32N4O3
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.25
• IUPAC Name: 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H32N4O3/c1-4-21-20(22-11-7-13-24-12-6-8-19(24)25)23-15-16-9-10-17(27-5-2)18(14-16)26-3/h9-10,14H,4-8,11-13,15H2,1-3H3,(H2,21,22,23)
• InChIKey: PXPRRBBYEMDTLZ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111146435) is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCCN1CCCC1=O.

What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The InChIKey is PXPRRBBYEMDTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-4-21-20(22-11-7-13-24-12-6-8-19(24)25)23-15-16-9-10-17(27-5-2)18(14-16)26-3/h9-10,14H,4-8,11-13,15H2,1-3H3,(H2,21,22,23).

What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 376.50 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111146435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).