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

C14H13N3O3 — CID 8018342

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H13N3O3/c1-17(8-2-7-15)13(18)10-20-14(19)12-5-3-11(9-16)4-6-12/h3-6H,2,8,10H2,1H3
InChIKeyWHBKKWVAYLAJSF-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.09
Rot. Bonds5

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

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 8018342) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID8018342
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H13N3O3/c1-17(8-2-7-15)13(18)10-20-14(19)12-5-3-11(9-16)4-6-12/h3-6H,2,8,10H2,1H3
InChIKeyWHBKKWVAYLAJSF-UHFFFAOYSA-N
XLogP1.09
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654148
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828073
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
CID 8018359
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 7432850
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201909
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823635
cyanomethyl 4-cyanobenzoate
CID 147259846
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112598
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501470

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate (CID 8018342) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate is CN(CCC#N)C(=O)COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is WHBKKWVAYLAJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-17(8-2-7-15)13(18)10-20-14(19)12-5-3-11(9-16)4-6-12/h3-6H,2,8,10H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 271.28 g/mol, XLogP of 1.09, 5 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-cyanobenzoate is sourced from PubChem (CID 8018342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).