N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide

C22H25N3O9 — CID 55415375

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O9/c1-5-24(12-18(26)23-13-6-7-15-16(10-13)34-9-8-33-15)22(27)14-11-17(30-2)20(31-3)21(32-4)19(14)25(28)29/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,23,26)
InChIKeyQEKTZIRRIGSYHM-UHFFFAOYSA-N
MW475.45 g/mol
LogP2.49
Rot. Bonds9

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55415375) has the molecular formula C22H25N3O9 and a molecular weight of 475.45 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55415375
Molecular FormulaC22H25N3O9
Molecular Weight475.45 g/mol
Exact Mass475.16
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O9/c1-5-24(12-18(26)23-13-6-7-15-16(10-13)34-9-8-33-15)22(27)14-11-17(30-2)20(31-3)21(32-4)19(14)25(28)29/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,23,26)
InChIKeyQEKTZIRRIGSYHM-UHFFFAOYSA-N
XLogP2.49
TPSA138.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylthiophene-3-carboxamide
CID 27833583
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride
CID 120617392
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethyl-1,3-thiazole-4-carboxamide
CID 27833664
4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide
CID 27833658
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
5-(cyclopropylsulfamoyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide
CID 43053115
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931678
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide
CID 8770908

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide (CID 55415375) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is QEKTZIRRIGSYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O9/c1-5-24(12-18(26)23-13-6-7-15-16(10-13)34-9-8-33-15)22(27)14-11-17(30-2)20(31-3)21(32-4)19(14)25(28)29/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,23,26).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 475.45 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55415375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).