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

C22H29N5O2 — CID 111412690

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

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111412690) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• PubChem CID: 111412690
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• SMILES: C/N=C(\NCCCCn1ccccc1=O)NCc1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C22H29N5O2/c1-23-22(24-13-3-5-15-26-14-4-2-7-20(26)28)25-17-18-9-11-19(12-10-18)27-16-6-8-21(27)29/h2,4,7,9-12,14H,3,5-6,8,13,15-17H2,1H3,(H2,23,24,25)
• InChIKey: NZGWAPLVXOCEPL-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 78.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	2.12
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-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The IUPAC name of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111412690) is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

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

The canonical SMILES for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCCCn1ccccc1=O)NCc1ccc(N2CCCC2=O)cc1.

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

The InChIKey is NZGWAPLVXOCEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-23-22(24-13-3-5-15-26-14-4-2-7-20(26)28)25-17-18-9-11-19(12-10-18)27-16-6-8-21(27)29/h2,4,7,9-12,14H,3,5-6,8,13,15-17H2,1H3,(H2,23,24,25).

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

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 395.51 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111412690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).