[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate

C17H18N2O3 — CID 23915988

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2cccnc2)c1
InChIInChI=1S/C17H18N2O3/c1-11-6-7-12(2)15(9-11)19-16(20)13(3)22-17(21)14-5-4-8-18-10-14/h4-10,13H,1-3H3,(H,19,20)
InChIKeyBTVBMLJASCUQFC-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.88
Rot. Bonds4

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate (PubChem CID 23915988) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
PubChem CID23915988
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2cccnc2)c1
InChIInChI=1S/C17H18N2O3/c1-11-6-7-12(2)15(9-11)19-16(20)13(3)22-17(21)14-5-4-8-18-10-14/h4-10,13H,1-3H3,(H,19,20)
InChIKeyBTVBMLJASCUQFC-UHFFFAOYSA-N
XLogP2.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2355110
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930
[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23744799
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2386320
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061835
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23773848
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382220
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23887995
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46514148
methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548597

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate (CID 23915988) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate is Cc1ccc(C)c(NC(=O)C(C)OC(=O)c2cccnc2)c1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The InChIKey is BTVBMLJASCUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-6-7-12(2)15(9-11)19-16(20)13(3)22-17(21)14-5-4-8-18-10-14/h4-10,13H,1-3H3,(H,19,20).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 23915988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).