[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate

C14H16N2O4 — CID 7861849

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C14H16N2O4/c1-16(9-3-8-15)13(17)10-20-14(18)11-4-6-12(19-2)7-5-11/h4-7H,3,9-10H2,1-2H3
InChIKeyNLTOYMGGJJOERM-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.22
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate (PubChem CID 7861849) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
PubChem CID7861849
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C14H16N2O4/c1-16(9-3-8-15)13(17)10-20-14(18)11-4-6-12(19-2)7-5-11/h4-7H,3,9-10H2,1-2H3
InChIKeyNLTOYMGGJJOERM-UHFFFAOYSA-N
XLogP1.22
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654148
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8017896
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828073
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501470
N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
CID 64691795
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112598
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 9011158
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823635
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate
CID 33051733
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881622
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide
CID 60645385

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate (CID 7861849) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N(C)CCC#N)cc1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate?
The InChIKey is NLTOYMGGJJOERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-16(9-3-8-15)13(17)10-20-14(18)11-4-6-12(19-2)7-5-11/h4-7H,3,9-10H2,1-2H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate has a molecular weight of 276.29 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate is sourced from PubChem (CID 7861849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).