[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate

C20H19N3O6 — CID 55426319

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)ccc1OCC(N)=O
InChIInChI=1S/C20H19N3O6/c1-12(19(25)23-15-6-4-3-5-14(15)10-21)29-20(26)13-7-8-16(17(9-13)27-2)28-11-18(22)24/h3-9,12H,11H2,1-2H3,(H2,22,24)(H,23,25)
InChIKeyOVNVTUSIBJGACF-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.61
Rot. Bonds8

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate (PubChem CID 55426319) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
PubChem CID55426319
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)ccc1OCC(N)=O
InChIInChI=1S/C20H19N3O6/c1-12(19(25)23-15-6-4-3-5-14(15)10-21)29-20(26)13-7-8-16(17(9-13)27-2)28-11-18(22)24/h3-9,12H,11H2,1-2H3,(H2,22,24)(H,23,25)
InChIKeyOVNVTUSIBJGACF-UHFFFAOYSA-N
XLogP1.61
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate with MolForge

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Related Compounds

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42973168
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8572716
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid
CID 126387756
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113774
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764580
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42973039

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate (CID 55426319) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)ccc1OCC(N)=O.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
The InChIKey is OVNVTUSIBJGACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-12(19(25)23-15-6-4-3-5-14(15)10-21)29-20(26)13-7-8-16(17(9-13)27-2)28-11-18(22)24/h3-9,12H,11H2,1-2H3,(H2,22,24)(H,23,25).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate has a molecular weight of 397.39 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate is sourced from PubChem (CID 55426319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).