[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H18N2O6 — CID 9491185

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H18N2O6/c1-20-18(23)12-2-5-14(6-3-12)21-17(22)11-27-19(24)13-4-7-15-16(10-13)26-9-8-25-15/h2-7,10H,8-9,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyPDFZIMKBPMYAEH-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.61
Rot. Bonds5

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 9491185) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID9491185
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H18N2O6/c1-20-18(23)12-2-5-14(6-3-12)21-17(22)11-27-19(24)13-4-7-15-16(10-13)26-9-8-25-15/h2-7,10H,8-9,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyPDFZIMKBPMYAEH-UHFFFAOYSA-N
XLogP1.61
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580362
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841697
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 9340301
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417355
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8938666
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2399479
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531543
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7560559
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 9491185) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CNC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is PDFZIMKBPMYAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-20-18(23)12-2-5-14(6-3-12)21-17(22)11-27-19(24)13-4-7-15-16(10-13)26-9-8-25-15/h2-7,10H,8-9,11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 9491185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).