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

C21H35N5O2 — CID 111147260

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

2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111147260) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• PubChem CID: 111147260
• Molecular Formula: C21H35N5O2
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.28
• IUPAC Name: 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H35N5O2/c1-5-22-21(23-13-7-15-26-14-6-8-20(26)27)24-16-19(25(2)3)17-9-11-18(28-4)12-10-17/h9-12,19H,5-8,13-16H2,1-4H3,(H2,22,23,24)
• InChIKey: CPAMMJKPWNAXMM-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	1.87
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-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The IUPAC name of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111147260) is 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

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

The canonical SMILES for 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)NCCCN1CCCC1=O.

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

The InChIKey is CPAMMJKPWNAXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-5-22-21(23-13-7-15-26-14-6-8-20(26)27)24-16-19(25(2)3)17-9-11-18(28-4)12-10-17/h9-12,19H,5-8,13-16H2,1-4H3,(H2,22,23,24).

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

2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 389.54 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111147260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).