[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

C21H18ClN3O5 — CID 55321707

IUPAC[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESN#CCCN(C(=O)COC(=O)CN1C(=O)COc2ccccc21)c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O5/c22-15-5-3-6-16(11-15)24(10-4-9-23)19(26)14-30-21(28)12-25-17-7-1-2-8-18(17)29-13-20(25)27/h1-3,5-8,11H,4,10,12-14H2
InChIKeyBDRUYBURYNIHCL-UHFFFAOYSA-N
MW427.84 g/mol
LogP2.56
Rot. Bonds7

About [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 55321707) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID55321707
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESN#CCCN(C(=O)COC(=O)CN1C(=O)COc2ccccc21)c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O5/c22-15-5-3-6-16(11-15)24(10-4-9-23)19(26)14-30-21(28)12-25-17-7-1-2-8-18(17)29-13-20(25)27/h1-3,5-8,11H,4,10,12-14H2
InChIKeyBDRUYBURYNIHCL-UHFFFAOYSA-N
XLogP2.56
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate with MolForge

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321644
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55502060
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985538
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 43051020
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645106
(5-chloro-2-methoxyphenyl)methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55422262
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(4-cyanophenoxy)acetamide
CID 2469813
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42977280
(3-chlorophenyl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8629989
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 2433979
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55401857
(4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 31601831

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 55321707) is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is N#CCCN(C(=O)COC(=O)CN1C(=O)COc2ccccc21)c1cccc(Cl)c1.
What is the InChIKey of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is BDRUYBURYNIHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c22-15-5-3-6-16(11-15)24(10-4-9-23)19(26)14-30-21(28)12-25-17-7-1-2-8-18(17)29-13-20(25)27/h1-3,5-8,11H,4,10,12-14H2.
What are the key properties of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 427.84 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 55321707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).