[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C14H17N3O4 — CID 17436354

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)N(C)CCC#N
InChIInChI=1S/C14H17N3O4/c1-3-20-13-11(6-4-8-16-13)14(19)21-10-12(18)17(2)9-5-7-15/h4,6,8H,3,5,9-10H2,1-2H3
InChIKeyMGPDOISPPWQGQH-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.01
Rot. Bonds7

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 17436354) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID17436354
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)N(C)CCC#N
InChIInChI=1S/C14H17N3O4/c1-3-20-13-11(6-4-8-16-13)14(19)21-10-12(18)17(2)9-5-7-15/h4,6,8H,3,5,9-10H2,1-2H3
InChIKeyMGPDOISPPWQGQH-UHFFFAOYSA-N
XLogP1.01
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569242
3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380366
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8017896
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752584
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate
CID 16528025
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2359410
(2-benzamido-2-oxoethyl) 2-ethoxypyridine-3-carboxylate
CID 7998156

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 17436354) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)N(C)CCC#N.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is MGPDOISPPWQGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-20-13-11(6-4-8-16-13)14(19)21-10-12(18)17(2)9-5-7-15/h4,6,8H,3,5,9-10H2,1-2H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 17436354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).