1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C20H33N5O — CID 111147486

About 1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111147486) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• PubChem CID: 111147486
• Molecular Formula: C20H33N5O
• Molecular Weight: 359.52 g/mol
• Exact Mass: 359.27
• IUPAC Name: 1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCN1CCCC1=O)NCCCN(C)c1ccccc1
• InChI: InChI=1S/C20H33N5O/c1-3-21-20(23-14-9-17-25-16-7-12-19(25)26)22-13-8-15-24(2)18-10-5-4-6-11-18/h4-6,10-11H,3,7-9,12-17H2,1-2H3,(H2,21,22,23)
• InChIKey: YLHIBPGTERUENB-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.52
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111147486) is 1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

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

The canonical SMILES for 1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCC1=O)NCCCN(C)c1ccccc1.

What is the InChIKey of 1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The InChIKey is YLHIBPGTERUENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-3-21-20(23-14-9-17-25-16-7-12-19(25)26)22-13-8-15-24(2)18-10-5-4-6-11-18/h4-6,10-11H,3,7-9,12-17H2,1-2H3,(H2,21,22,23).

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

1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 359.52 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111147486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).