[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate

C23H27N3O7 — CID 16961982

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27N3O7/c1-3-25(4-2)19-7-6-17(26(29)30)14-18(19)23(28)33-15-22(27)24-10-9-16-5-8-20-21(13-16)32-12-11-31-20/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,24,27)
InChIKeyWYHHVNZZKDMYPO-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.73
Rot. Bonds10

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate (PubChem CID 16961982) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate
PubChem CID16961982
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27N3O7/c1-3-25(4-2)19-7-6-17(26(29)30)14-18(19)23(28)33-15-22(27)24-10-9-16-5-8-20-21(13-16)32-12-11-31-20/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,24,27)
InChIKeyWYHHVNZZKDMYPO-UHFFFAOYSA-N
XLogP2.73
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 16595360
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 16596155
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 16596353
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 16595939
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 16595160
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate
CID 16601012
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-phenoxybenzoate
CID 16595936
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 16595475
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16595620
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
CID 18159591
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate (CID 16961982) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate is CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate?
The InChIKey is WYHHVNZZKDMYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-3-25(4-2)19-7-6-17(26(29)30)14-18(19)23(28)33-15-22(27)24-10-9-16-5-8-20-21(13-16)32-12-11-31-20/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,24,27).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate has a molecular weight of 457.48 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(diethylamino)-5-nitrobenzoate is sourced from PubChem (CID 16961982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).