2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C20H25N5O — CID 111788878

About 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111788878) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• PubChem CID: 111788878
• Molecular Formula: C20H25N5O
• Molecular Weight: 351.45 g/mol
• Exact Mass: 351.21
• IUPAC Name: 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• SMILES: C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1ncccc1C
• InChI: InChI=1S/C20H25N5O/c1-15-5-3-11-22-18(15)14-24-20(21-2)23-13-16-7-9-17(10-8-16)25-12-4-6-19(25)26/h3,5,7-11H,4,6,12-14H2,1-2H3,(H2,21,23,24)
• InChIKey: ZHRGDSMZWLOSAW-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.45
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The IUPAC name of 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111788878) is 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

What is the SMILES notation for 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The canonical SMILES for 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1ncccc1C.

What is the InChIKey of 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The InChIKey is ZHRGDSMZWLOSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-15-5-3-11-22-18(15)14-24-20(21-2)23-13-16-7-9-17(10-8-16)25-12-4-6-19(25)26/h3,5,7-11H,4,6,12-14H2,1-2H3,(H2,21,23,24).

What are the key properties of 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 351.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111788878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).