[2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C20H19NO6 — CID 18192229

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C20H19NO6/c1-13(22)14-4-2-5-16(10-14)21-19(23)12-27-20(24)15-6-7-17-18(11-15)26-9-3-8-25-17/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,21,23)
InChIKeyJVITZIFYGSJZFS-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.85
Rot. Bonds5

About [2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 18192229) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID18192229
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C20H19NO6/c1-13(22)14-4-2-5-16(10-14)21-19(23)12-27-20(24)15-6-7-17-18(11-15)26-9-3-8-25-17/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,21,23)
InChIKeyJVITZIFYGSJZFS-UHFFFAOYSA-N
XLogP2.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29481614
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromobenzoate
CID 7959084
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
N'-(3-acetylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956149
(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29482335
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580362
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841697

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 18192229) is [2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is JVITZIFYGSJZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-13(22)14-4-2-5-16(10-14)21-19(23)12-27-20(24)15-6-7-17-18(11-15)26-9-3-8-25-17/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,21,23).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
[2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 18192229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).