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

C23H33N5O — CID 111262021

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

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (PubChem CID 111262021) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
• PubChem CID: 111262021
• Molecular Formula: C23H33N5O
• Molecular Weight: 395.55 g/mol
• Exact Mass: 395.27
• IUPAC Name: 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCC1CCCN1CC
• InChI: InChI=1S/C23H33N5O/c1-3-24-23(26-17-21-8-7-15-27(21)4-2)25-16-19-10-12-20(13-11-19)18-28-14-6-5-9-22(28)29/h5-6,9-14,21H,3-4,7-8,15-18H2,1-2H3,(H2,24,25,26)
• InChIKey: XMTCEKRWRRILBC-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 61.66 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	395.55
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?

The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (CID 111262021) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.

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

The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCC1CCCN1CC.

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

The InChIKey is XMTCEKRWRRILBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-3-24-23(26-17-21-8-7-15-27(21)4-2)25-16-19-10-12-20(13-11-19)18-28-14-6-5-9-22(28)29/h5-6,9-14,21H,3-4,7-8,15-18H2,1-2H3,(H2,24,25,26).

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

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine has a molecular weight of 395.55 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111262021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).