[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C21H20N4O7 — CID 18283226

IUPAC[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc([N+](=O)[O-])cn1C)c1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C21H20N4O7/c1-23-12-14(25(29)30)10-18(23)21(28)32-13-19(26)24(2)17-8-4-3-7-16(17)20(27)22-11-15-6-5-9-31-15/h3-10,12H,11,13H2,1-2H3,(H,22,27)
InChIKeyJLNRQWFUASOHJW-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.28
Rot. Bonds8

About [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18283226) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18283226
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc([N+](=O)[O-])cn1C)c1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C21H20N4O7/c1-23-12-14(25(29)30)10-18(23)21(28)32-13-19(26)24(2)17-8-4-3-7-16(17)20(27)22-11-15-6-5-9-31-15/h3-10,12H,11,13H2,1-2H3,(H,22,27)
InChIKeyJLNRQWFUASOHJW-UHFFFAOYSA-N
XLogP2.28
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
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

[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 55399444
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] furan-3-carboxylate
CID 18154760
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-hydroxybenzoate
CID 55397483
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 55401207
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 55402571
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 34795367
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-prop-2-enoxybenzoate
CID 55570843
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55403926
2-[[2-(4-acetylphenoxy)acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide
CID 34090050
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55399528
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 55403829

Frequently Asked Questions

What is the IUPAC name of [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18283226) is [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is CN(C(=O)COC(=O)c1cc([N+](=O)[O-])cn1C)c1ccccc1C(=O)NCc1ccco1.
What is the InChIKey of [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is JLNRQWFUASOHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-23-12-14(25(29)30)10-18(23)21(28)32-13-19(26)24(2)17-8-4-3-7-16(17)20(27)22-11-15-6-5-9-31-15/h3-10,12H,11,13H2,1-2H3,(H,22,27).
What are the key properties of [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 440.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18283226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).