[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C17H19ClN2O7 — CID 8567769

IUPAC[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCN(CC(=O)N1CCOCC1)C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H19ClN2O7/c1-19(8-14(21)20-2-4-24-5-3-20)15(22)9-25-17(23)11-6-12(18)16-13(7-11)26-10-27-16/h6-7H,2-5,8-10H2,1H3
InChIKeyBKQSSVVVLBBZTO-UHFFFAOYSA-N
MW398.80 g/mol
LogP0.54
Rot. Bonds5

About [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 8567769) has the molecular formula C17H19ClN2O7 and a molecular weight of 398.80 g/mol. Its IUPAC name is [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID8567769
Molecular FormulaC17H19ClN2O7
Molecular Weight398.80 g/mol
Exact Mass398.09
IUPAC Name[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCN(CC(=O)N1CCOCC1)C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H19ClN2O7/c1-19(8-14(21)20-2-4-24-5-3-20)15(22)9-25-17(23)11-6-12(18)16-13(7-11)26-10-27-16/h6-7H,2-5,8-10H2,1H3
InChIKeyBKQSSVVVLBBZTO-UHFFFAOYSA-N
XLogP0.54
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567754
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567838
[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767233
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015617
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567751
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567764
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767517
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate
CID 51110254
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567826
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 35152215

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 8567769) is [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is CN(CC(=O)N1CCOCC1)C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is BKQSSVVVLBBZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O7/c1-19(8-14(21)20-2-4-24-5-3-20)15(22)9-25-17(23)11-6-12(18)16-13(7-11)26-10-27-16/h6-7H,2-5,8-10H2,1H3.
What are the key properties of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 398.80 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8567769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).