1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine

C17H22N4O — CID 120605996

IUPAC1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine
SMILESCCn1cccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C17H22N4O/c1-4-21-7-5-6-14(16(21)22)11-19-17(18)20-15-9-12(2)8-13(3)10-15/h5-10H,4,11H2,1-3H3,(H3,18,19,20)
InChIKeySTSYULUDWPDMLP-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.41
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine

1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine (PubChem CID 120605996) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine
PubChem CID120605996
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine
SMILESCCn1cccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C17H22N4O/c1-4-21-7-5-6-14(16(21)22)11-19-17(18)20-15-9-12(2)8-13(3)10-15/h5-10H,4,11H2,1-3H3,(H3,18,19,20)
InChIKeySTSYULUDWPDMLP-UHFFFAOYSA-N
XLogP2.41
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]-1-(3-methylphenyl)guanidine
CID 120605998
2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 120606012
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide
CID 120605979
2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684
1-(3,5-dimethylphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033224
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110028989
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111816435
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 120602879
2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111022755
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111098917
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813357

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine (CID 120605996) is 1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine is CCn1cccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c1=O.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine?
The InChIKey is STSYULUDWPDMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-4-21-7-5-6-14(16(21)22)11-19-17(18)20-15-9-12(2)8-13(3)10-15/h5-10H,4,11H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine?
1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine has a molecular weight of 298.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 120605996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).