[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C18H17N3O7 — CID 4792189

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O7/c1-19-13-4-3-12(7-14(13)21(24)25)18(23)26-9-17(22)20-8-11-2-5-15-16(6-11)28-10-27-15/h2-7,19H,8-10H2,1H3,(H,20,22)
InChIKeyTUSGSYNGDJUAEG-UHFFFAOYSA-N
MW387.35 g/mol
LogP1.84
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 4792189) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID4792189
Molecular FormulaC18H17N3O7
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O7/c1-19-13-4-3-12(7-14(13)21(24)25)18(23)26-9-17(22)20-8-11-2-5-15-16(6-11)28-10-27-15/h2-7,19H,8-10H2,1H3,(H,20,22)
InChIKeyTUSGSYNGDJUAEG-UHFFFAOYSA-N
XLogP1.84
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Ethyl 4-[(1,3-benzodioxol-5-ylmethyl)amino]benzoate
CID 3238214
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 2454842
[1-(1,3-Benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 24816595
N-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}phenyl)tetrahydrofuran-2-carboxamide
CID 3240584
N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide
CID 870369
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2342500
N-(4-methoxyphenyl)-3-nitro-4-[(tetrahydro-2-furanylmethyl)amino]benzamide
CID 2947667
N-(1,3-benzodioxol-5-yl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 3558421
4-[4-(1,3-Benzodioxol-5-ylmethyl)piperazino]-3-nitrobenzenecarboxylic acid
CID 3723864
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 4012930
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 4071069
4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide
CID 4779511

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 4792189) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is TUSGSYNGDJUAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7/c1-19-13-4-3-12(7-14(13)21(24)25)18(23)26-9-17(22)20-8-11-2-5-15-16(6-11)28-10-27-15/h2-7,19H,8-10H2,1H3,(H,20,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 387.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 4792189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).