[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C17H18N2O5 — CID 2652291

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C17H18N2O5/c1-13-3-5-14(6-4-13)19(8-2-7-18)16(20)12-24-17(21)15-11-22-9-10-23-15/h3-6,11H,2,8-10,12H2,1H3
InChIKeyCQVVNOVTYKGSPN-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.67
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2652291) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2652291
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C17H18N2O5/c1-13-3-5-14(6-4-13)19(8-2-7-18)16(20)12-24-17(21)15-11-22-9-10-23-15/h3-6,11H,2,8-10,12H2,1H3
InChIKeyCQVVNOVTYKGSPN-UHFFFAOYSA-N
XLogP1.67
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2121211
[2-(4-Tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2337962
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2570844
[2-[4-(Dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2673842
[2-(N-ethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2456517
[1-(2-Cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5024606
N,N-dimethylformamide;[2-(2-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 16241528
Methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate
CID 45271617
2,3-Dihydro-1,4-dioxin-5-carboxylic acid [2-(4-cyanoanilino)-2-oxoethyl] ester
CID 2353609
[2-Oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825476
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2338196
[2-(4-Methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2344889

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2652291) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1ccc(N(CCC#N)C(=O)COC(=O)C2=COCCO2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is CQVVNOVTYKGSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-13-3-5-14(6-4-13)19(8-2-7-18)16(20)12-24-17(21)15-11-22-9-10-23-15/h3-6,11H,2,8-10,12H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2652291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).