[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate

C21H22N2O6 — CID 9363624

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C21H22N2O6/c1-14-4-2-5-15(10-14)21(26)22-12-20(25)29-13-19(24)23-16-6-7-17-18(11-16)28-9-3-8-27-17/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,22,26)(H,23,24)
InChIKeyIYZZMPLYTQXGAG-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.07
Rot. Bonds6

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 9363624) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
PubChem CID9363624
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C21H22N2O6/c1-14-4-2-5-15(10-14)21(26)22-12-20(25)29-13-19(24)23-16-6-7-17-18(11-16)28-9-3-8-27-17/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,22,26)(H,23,24)
InChIKeyIYZZMPLYTQXGAG-UHFFFAOYSA-N
XLogP2.07
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-benzamidoacetate
CID 4797469
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363779
methyl 4-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 9364094
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 40676131
[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] 2-[(3-methylbenzoyl)amino]benzoate
CID 2415194
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111075780
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-[2-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24980263
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363829
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363764

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate (CID 9363624) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate is Cc1cccc(C(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is IYZZMPLYTQXGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-14-4-2-5-15(10-14)21(26)22-12-20(25)29-13-19(24)23-16-6-7-17-18(11-16)28-9-3-8-27-17/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,22,26)(H,23,24).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 398.42 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 9363624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).