[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C15H17ClN2O6 — CID 8567826

IUPAC[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCC(C)NC(=O)CNC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H17ClN2O6/c1-8(2)18-12(19)5-17-13(20)6-22-15(21)9-3-10(16)14-11(4-9)23-7-24-14/h3-4,8H,5-7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyDNMQGWFSZPXKAY-UHFFFAOYSA-N
MW356.76 g/mol
LogP0.87
Rot. Bonds6

About [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 8567826) has the molecular formula C15H17ClN2O6 and a molecular weight of 356.76 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID8567826
Molecular FormulaC15H17ClN2O6
Molecular Weight356.76 g/mol
Exact Mass356.08
IUPAC Name[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCC(C)NC(=O)CNC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H17ClN2O6/c1-8(2)18-12(19)5-17-13(20)6-22-15(21)9-3-10(16)14-11(4-9)23-7-24-14/h3-4,8H,5-7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyDNMQGWFSZPXKAY-UHFFFAOYSA-N
XLogP0.87
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567838
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767517
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060784
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567777
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 29499161
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
[2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767248
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 34834045

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 8567826) is [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is CC(C)NC(=O)CNC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is DNMQGWFSZPXKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O6/c1-8(2)18-12(19)5-17-13(20)6-22-15(21)9-3-10(16)14-11(4-9)23-7-24-14/h3-4,8H,5-7H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 356.76 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8567826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).