2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine

C13H22N4O — CID 122082218

IUPAC2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCc1ccc(C/N=C(\N)NCC(C)C)c(=O)n1C
InChIInChI=1S/C13H22N4O/c1-9(2)7-15-13(14)16-8-11-6-5-10(3)17(4)12(11)18/h5-6,9H,7-8H2,1-4H3,(H3,14,15,16)
InChIKeyIHSVDBDNPGGVIT-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.75
Rot. Bonds4

About 2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine

2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine (PubChem CID 122082218) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine
PubChem CID122082218
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCc1ccc(C/N=C(\N)NCC(C)C)c(=O)n1C
InChIInChI=1S/C13H22N4O/c1-9(2)7-15-13(14)16-8-11-6-5-10(3)17(4)12(11)18/h5-6,9H,7-8H2,1-4H3,(H3,14,15,16)
InChIKeyIHSVDBDNPGGVIT-UHFFFAOYSA-N
XLogP0.75
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.75
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-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-prop-2-enylguanidine
CID 120602824
1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine
CID 120602808
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 120602879
1-(2-methylpropyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine
CID 120603258
2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912324
2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111803275
1-(2-methylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051895
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111038501
1-(2-methylpropyl)-2-[(4-propan-2-ylphenyl)methyl]guanidine
CID 62362032
1-(2-methylpropyl)-2-(pyridin-4-ylmethyl)guanidine
CID 62362186
1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032474
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047522

Frequently Asked Questions

What is the IUPAC name of 2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine (CID 122082218) is 2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine is Cc1ccc(C/N=C(\N)NCC(C)C)c(=O)n1C.
What is the InChIKey of 2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is IHSVDBDNPGGVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-9(2)7-15-13(14)16-8-11-6-5-10(3)17(4)12(11)18/h5-6,9H,7-8H2,1-4H3,(H3,14,15,16).
What are the key properties of 2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine?
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 250.35 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 122082218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).