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

C13H22N4O — CID 120602808

IUPAC1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine
SMILESCc1ccc(C/N=C(\N)NC(C)(C)C)c(=O)n1C
InChIInChI=1S/C13H22N4O/c1-9-6-7-10(11(18)17(9)5)8-15-12(14)16-13(2,3)4/h6-7H,8H2,1-5H3,(H3,14,15,16)
InChIKeyLMPNIRNWRDBIII-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.90
Rot. Bonds2

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

1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine (PubChem CID 120602808) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine
PubChem CID120602808
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine
SMILESCc1ccc(C/N=C(\N)NC(C)(C)C)c(=O)n1C
InChIInChI=1S/C13H22N4O/c1-9-6-7-10(11(18)17(9)5)8-15-12(14)16-13(2,3)4/h6-7H,8H2,1-5H3,(H3,14,15,16)
InChIKeyLMPNIRNWRDBIII-UHFFFAOYSA-N
XLogP0.90
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine (CID 120602808) is 1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine is Cc1ccc(C/N=C(\N)NC(C)(C)C)c(=O)n1C.
What is the InChIKey of 1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine?
The InChIKey is LMPNIRNWRDBIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-9-6-7-10(11(18)17(9)5)8-15-12(14)16-13(2,3)4/h6-7H,8H2,1-5H3,(H3,14,15,16).
What are the key properties of 1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine?
1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine has a molecular weight of 250.35 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 120602808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).