[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C17H17N3O7 — CID 2619780

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H17N3O7/c1-11-3-5-12(6-4-11)18-14(21)9-19(2)15(22)10-26-17(23)13-7-8-16(27-13)20(24)25/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyJFAKUIGXYGQPSH-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.75
Rot. Bonds7

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2619780) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2619780
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H17N3O7/c1-11-3-5-12(6-4-11)18-14(21)9-19(2)15(22)10-26-17(23)13-7-8-16(27-13)20(24)25/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyJFAKUIGXYGQPSH-UHFFFAOYSA-N
XLogP1.75
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
CID 9454869
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 4851597
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744614
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863239
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 2520530
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 30473419
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2487559
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498020
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553367
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 40692886
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571968

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2619780) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is JFAKUIGXYGQPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7/c1-11-3-5-12(6-4-11)18-14(21)9-19(2)15(22)10-26-17(23)13-7-8-16(27-13)20(24)25/h3-8H,9-10H2,1-2H3,(H,18,21).
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 375.34 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2619780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).