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

C14H15NO5 — CID 2344889

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C14H15NO5/c1-10-2-4-11(5-3-10)15-13(16)9-20-14(17)12-8-18-6-7-19-12/h2-5,8H,6-7,9H2,1H3,(H,15,16)
InChIKeyCFCLGAJRCBYFDF-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.36
Rot. Bonds4

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

[2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2344889) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2344889
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C14H15NO5/c1-10-2-4-11(5-3-10)15-13(16)9-20-14(17)12-8-18-6-7-19-12/h2-5,8H,6-7,9H2,1H3,(H,15,16)
InChIKeyCFCLGAJRCBYFDF-UHFFFAOYSA-N
XLogP1.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[N-(2-methylphenyl)carbamoyl]methyl acetate
CID 716417
Oxanilic acid, 4-methyl-, ethyl ester
CID 140391
[2-(2,5-Dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2369102
[2-Oxo-2-(2-phenylanilino)ethyl] 2-methoxyacetate
CID 2437429
[2-(3,4-Difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2584018
[2-(2-Methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587809
N6-phenyl-4-methyl-2-oxo-2H-pyran-6-carboxamide
CID 2739567
N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18077698
Ethyl [(2-methylphenyl)amino](oxo)acetate
CID 366755
2(1H)-Quinolinone, 3-methoxy-
CID 820270
N-(4-butylphenyl)-2-ethoxyacetamide
CID 2162873
[2-(4-Tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2337962

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2344889) is [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is CFCLGAJRCBYFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-10-2-4-11(5-3-10)15-13(16)9-20-14(17)12-8-18-6-7-19-12/h2-5,8H,6-7,9H2,1H3,(H,15,16).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2344889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).