[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate

C18H17N3O3 — CID 9413645

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2cccnc2)cc1
InChIInChI=1S/C18H17N3O3/c1-14-5-7-16(8-6-14)21(11-3-9-19)17(22)13-24-18(23)15-4-2-10-20-12-15/h2,4-8,10,12H,3,11,13H2,1H3
InChIKeyAFAPJRICHGHTEF-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.49
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 9413645) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
PubChem CID9413645
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2cccnc2)cc1
InChIInChI=1S/C18H17N3O3/c1-14-5-7-16(8-6-14)21(11-3-9-19)17(22)13-24-18(23)15-4-2-10-20-12-15/h2,4-8,10,12H,3,11,13H2,1H3
InChIKeyAFAPJRICHGHTEF-UHFFFAOYSA-N
XLogP2.49
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133503
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571995
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985763
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194186
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 2640712
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628403
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
N-(2-aminoethyl)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 28768964

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate (CID 9413645) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate is Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cccnc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is AFAPJRICHGHTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-14-5-7-16(8-6-14)21(11-3-9-19)17(22)13-24-18(23)15-4-2-10-20-12-15/h2,4-8,10,12H,3,11,13H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 9413645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).