[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C16H18N2O6 — CID 2673842

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C16H18N2O6/c1-18(2)15(20)11-3-5-12(6-4-11)17-14(19)10-24-16(21)13-9-22-7-8-23-13/h3-6,9H,7-8,10H2,1-2H3,(H,17,19)
InChIKeyQPNOYEOEQQKJEA-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.76
Rot. Bonds5

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2673842) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2673842
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C16H18N2O6/c1-18(2)15(20)11-3-5-12(6-4-11)17-14(19)10-24-16(21)13-9-22-7-8-23-13/h3-6,9H,7-8,10H2,1-2H3,(H,17,19)
InChIKeyQPNOYEOEQQKJEA-UHFFFAOYSA-N
XLogP0.76
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-morpholin-4-ylethyl)-4-(pentanoylamino)benzamide
CID 2212314
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CID 2391569
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 2416940
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4344299
N-[3-(diethylcarbamoyl)phenyl]-2,3-dihydro-p-dioxin-5-carboxamide
CID 9441134
Ethyl 1-{4-[(tetrahydrofuran-2-ylcarbonyl)amino]benzoyl}piperidine-4-carboxylate
CID 3238537
ethyl N-[4-(butyrylamino)benzoyl]glycinate
CID 2201382
[2-(4-Tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2337962
2-(Benzylamino)-2-oxoethyl 4-(acetylamino)benzoate
CID 2429104
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2652291
4-(dimethylamino)-N-(1-methoxypropan-2-yl)benzamide
CID 2904147
[2-[4-(Butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7560543

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2673842) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CN(C)C(=O)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is QPNOYEOEQQKJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-18(2)15(20)11-3-5-12(6-4-11)17-14(19)10-24-16(21)13-9-22-7-8-23-13/h3-6,9H,7-8,10H2,1-2H3,(H,17,19).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2673842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).