[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

C18H17N3O8 — CID 4233194

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O8/c22-6-5-19-14-3-2-12(21(25)26)8-13(14)18(24)27-9-17(23)20-11-1-4-15-16(7-11)29-10-28-15/h1-4,7-8,19,22H,5-6,9-10H2,(H,20,23)
InChIKeyXKBPECMPHQIWDM-UHFFFAOYSA-N
MW403.35 g/mol
LogP1.52
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 4233194) has the molecular formula C18H17N3O8 and a molecular weight of 403.35 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID4233194
Molecular FormulaC18H17N3O8
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O8/c22-6-5-19-14-3-2-12(21(25)26)8-13(14)18(24)27-9-17(23)20-11-1-4-15-16(7-11)29-10-28-15/h1-4,7-8,19,22H,5-6,9-10H2,(H,20,23)
InChIKeyXKBPECMPHQIWDM-UHFFFAOYSA-N
XLogP1.52
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 51.52
H-Bond Donors ≤ 53
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-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 35986410
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2352335
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 16796855
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18209072
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603827
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622390
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989965
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7373054
2-(2-anilino-5-nitroanilino)-N-(1,3-benzodioxol-5-yl)acetamide
CID 17407591

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 4233194) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is XKBPECMPHQIWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O8/c22-6-5-19-14-3-2-12(21(25)26)8-13(14)18(24)27-9-17(23)20-11-1-4-15-16(7-11)29-10-28-15/h1-4,7-8,19,22H,5-6,9-10H2,(H,20,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 403.35 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 4233194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).