[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate

C27H26N2O6 — CID 16558889

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H26N2O6/c1-18(19-12-13-23-24(16-19)34-15-14-33-23)28-25(30)17-35-27(32)22-11-7-6-10-21(22)26(31)29(2)20-8-4-3-5-9-20/h3-13,16,18H,14-15,17H2,1-2H3,(H,28,30)
InChIKeyNALCAONVDSAZAV-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.77
Rot. Bonds7

About [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate (PubChem CID 16558889) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
PubChem CID16558889
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H26N2O6/c1-18(19-12-13-23-24(16-19)34-15-14-33-23)28-25(30)17-35-27(32)22-11-7-6-10-21(22)26(31)29(2)20-8-4-3-5-9-20/h3-13,16,18H,14-15,17H2,1-2H3,(H,28,30)
InChIKeyNALCAONVDSAZAV-UHFFFAOYSA-N
XLogP3.77
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459171
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18192142
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878577
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747092
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 18192212
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664258
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 43026214
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414252

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate (CID 16558889) is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate is CC(NC(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The InChIKey is NALCAONVDSAZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-18(19-12-13-23-24(16-19)34-15-14-33-23)28-25(30)17-35-27(32)22-11-7-6-10-21(22)26(31)29(2)20-8-4-3-5-9-20/h3-13,16,18H,14-15,17H2,1-2H3,(H,28,30).
What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate has a molecular weight of 474.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 16558889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).