1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate

C14H16N2O5 — CID 18206879

IUPAC1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OC(C)C#N)cc1OC
InChIInChI=1S/C14H16N2O5/c1-9(7-15)21-13(17)8-16-14(18)10-4-5-11(19-2)12(6-10)20-3/h4-6,9H,8H2,1-3H3,(H,16,18)
InChIKeyDZMINUOVNGARSQ-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.89
Rot. Bonds6

About 1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate

1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate (PubChem CID 18206879) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
PubChem CID18206879
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OC(C)C#N)cc1OC
InChIInChI=1S/C14H16N2O5/c1-9(7-15)21-13(17)8-16-14(18)10-4-5-11(19-2)12(6-10)20-3/h4-6,9H,8H2,1-3H3,(H,16,18)
InChIKeyDZMINUOVNGARSQ-UHFFFAOYSA-N
XLogP0.89
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885185
[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885658
propyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 46526157
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55317184
1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501215
N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 108537248
ethyl 2-[(3-ethoxy-4-methoxybenzoyl)amino]acetate
CID 47257630
(2,6-dichlorophenyl)methyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 8933305
3,4-dimethoxy-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 51166529
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 46610302
N-(3-aminobutyl)-3,4-dimethoxybenzamide
CID 63253883
N-(3-cyanopentan-3-yl)-3,4-dimethoxybenzamide
CID 61119027

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The IUPAC name of 1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate (CID 18206879) is 1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for 1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for 1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OC(C)C#N)cc1OC.
What is the InChIKey of 1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The InChIKey is DZMINUOVNGARSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(7-15)21-13(17)8-16-14(18)10-4-5-11(19-2)12(6-10)20-3/h4-6,9H,8H2,1-3H3,(H,16,18).
What are the key properties of 1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate?
1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate has a molecular weight of 292.29 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 18206879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).