[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate

C21H20ClN3O5 — CID 41215375

IUPAC[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
SMILESCOc1cccc(C(=O)NCC(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H20ClN3O5/c1-29-18-8-2-5-15(11-18)21(28)24-13-20(27)30-14-19(26)25(10-4-9-23)17-7-3-6-16(22)12-17/h2-3,5-8,11-12H,4,10,13-14H2,1H3,(H,24,28)
InChIKeyUVSDHAZIBOHZCS-UHFFFAOYSA-N
MW429.86 g/mol
LogP2.57
Rot. Bonds9

About [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate (PubChem CID 41215375) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
PubChem CID41215375
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
SMILESCOc1cccc(C(=O)NCC(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H20ClN3O5/c1-29-18-8-2-5-15(11-18)21(28)24-13-20(27)30-14-19(26)25(10-4-9-23)17-7-3-6-16(22)12-17/h2-3,5-8,11-12H,4,10,13-14H2,1H3,(H,24,28)
InChIKeyUVSDHAZIBOHZCS-UHFFFAOYSA-N
XLogP2.57
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878567
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 29357817
N-[2-(N-acetyl-3-chloroanilino)ethyl]-3-methoxybenzamide
CID 113059525
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883552
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35650213
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55502060
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 8573927
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307078
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328115
phenacyl 2-[(3-methoxybenzoyl)amino]acetate
CID 2165686
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882697

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate?
The IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate (CID 41215375) is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate is COc1cccc(C(=O)NCC(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)c1.
What is the InChIKey of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate?
The InChIKey is UVSDHAZIBOHZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-29-18-8-2-5-15(11-18)21(28)24-13-20(27)30-14-19(26)25(10-4-9-23)17-7-3-6-16(22)12-17/h2-3,5-8,11-12H,4,10,13-14H2,1H3,(H,24,28).
What are the key properties of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate?
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate has a molecular weight of 429.86 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 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-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 41215375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).