2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

C21H28N6O — CID 109405377

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C21H28N6O/c1-4-22-21(23-14-16-9-8-12-19(24-16)26(2)3)25-17-13-20(28)27(15-17)18-10-6-5-7-11-18/h5-12,17H,4,13-15H2,1-3H3,(H2,22,23,25)
InChIKeySTGWSGUVQACUAC-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.01
Rot. Bonds6

About 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 109405377) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
PubChem CID109405377
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C21H28N6O/c1-4-22-21(23-14-16-9-8-12-19(24-16)26(2)3)25-17-13-20(28)27(15-17)18-10-6-5-7-11-18/h5-12,17H,4,13-15H2,1-3H3,(H2,22,23,25)
InChIKeySTGWSGUVQACUAC-UHFFFAOYSA-N
XLogP2.01
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913471
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111993848
2-butyl-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913338
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913349
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913729
tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466693
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 109401890
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913060
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
1-(1-cyclopropylpiperidin-4-yl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109404847
1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111912940
3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111913582

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (CID 109405377) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is CCN/C(=N\Cc1cccc(N(C)C)n1)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is STGWSGUVQACUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-4-22-21(23-14-16-9-8-12-19(24-16)26(2)3)25-17-13-20(28)27(15-17)18-10-6-5-7-11-18/h5-12,17H,4,13-15H2,1-3H3,(H2,22,23,25).
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 380.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 109405377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).