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

C21H27N5O — CID 109403372

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

2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 109403372) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• PubChem CID: 109403372
• Molecular Formula: C21H27N5O
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.22
• IUPAC Name: 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• SMILES: C/N=C(\NCCc1ccncc1C)NCc1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C21H27N5O/c1-16-14-23-11-9-18(16)10-12-24-21(22-2)25-15-17-5-7-19(8-6-17)26-13-3-4-20(26)27/h5-9,11,14H,3-4,10,12-13,15H2,1-2H3,(H2,22,24,25)
• InChIKey: BTCXJLHHNUECCE-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	2.42
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-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The IUPAC name of 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 109403372) is 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

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

The canonical SMILES for 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCc1ccncc1C)NCc1ccc(N2CCCC2=O)cc1.

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

The InChIKey is BTCXJLHHNUECCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-16-14-23-11-9-18(16)10-12-24-21(22-2)25-15-17-5-7-19(8-6-17)26-13-3-4-20(26)27/h5-9,11,14H,3-4,10,12-13,15H2,1-2H3,(H2,22,24,25).

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

2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 365.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 109403372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).