(3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate

C17H20N2O2 — CID 115498721

IUPAC(3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2cccc(NC(C)C)n2)c1
InChIInChI=1S/C17H20N2O2/c1-11(2)18-16-7-5-6-15(19-16)17(20)21-14-9-12(3)8-13(4)10-14/h5-11H,1-4H3,(H,18,19)
InChIKeyBHBFONTUHOCPLZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.74
Rot. Bonds4

About (3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate

(3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate (PubChem CID 115498721) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
PubChem CID115498721
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2cccc(NC(C)C)n2)c1
InChIInChI=1S/C17H20N2O2/c1-11(2)18-16-7-5-6-15(19-16)17(20)21-14-9-12(3)8-13(4)10-14/h5-11H,1-4H3,(H,18,19)
InChIKeyBHBFONTUHOCPLZ-UHFFFAOYSA-N
XLogP3.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498727
(3-ethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498680
(1-propan-2-ylpyrazol-4-yl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 116803064
(2-ethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498775
(1,3,5-trimethylpyrazol-4-yl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498845
propyl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498670
2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 113323737
N-methyl-N-(3-methylphenyl)-6-(propan-2-ylamino)pyridine-2-carboxamide
CID 115498309
N-methyl-N-(4-methylphenyl)-6-(propan-2-ylamino)pyridine-2-carboxamide
CID 115498285
2-cyclobutylethyl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 106205643
oxolan-3-yl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 113323755
2-piperidin-1-ylethyl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498736

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate (CID 115498721) is (3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate is Cc1cc(C)cc(OC(=O)c2cccc(NC(C)C)n2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate?
The InChIKey is BHBFONTUHOCPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11(2)18-16-7-5-6-15(19-16)17(20)21-14-9-12(3)8-13(4)10-14/h5-11H,1-4H3,(H,18,19).
What are the key properties of (3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate?
(3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate is sourced from PubChem (CID 115498721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).