[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C21H19N3O6 — CID 7883552

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESN#CCCN(C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C21H19N3O6/c22-9-4-10-24(16-5-2-1-3-6-16)19(25)13-28-20(26)12-23-21(27)15-7-8-17-18(11-15)30-14-29-17/h1-3,5-8,11H,4,10,12-14H2,(H,23,27)
InChIKeyKVKUJRAWJRZRKD-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.64
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7883552) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7883552
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESN#CCCN(C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C21H19N3O6/c22-9-4-10-24(16-5-2-1-3-6-16)19(25)13-28-20(26)12-23-21(27)15-7-8-17-18(11-15)30-14-29-17/h1-3,5-8,11H,4,10,12-14H2,(H,23,27)
InChIKeyKVKUJRAWJRZRKD-UHFFFAOYSA-N
XLogP1.64
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35650213
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602137
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881034
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878567
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 41215375
(3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883134
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574216
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 27323808
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7883552) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is KVKUJRAWJRZRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c22-9-4-10-24(16-5-2-1-3-6-16)19(25)13-28-20(26)12-23-21(27)15-7-8-17-18(11-15)30-14-29-17/h1-3,5-8,11H,4,10,12-14H2,(H,23,27).
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 409.40 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7883552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).