[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C21H23N3O6 — CID 7569068

IUPAC[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O6/c1-13-8-9-14(2)17(10-13)22-18(25)11-23(4)19(26)12-30-21(27)16-7-5-6-15(3)20(16)24(28)29/h5-10H,11-12H2,1-4H3,(H,22,25)
InChIKeyCXKMJTRSPKWSQH-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.77
Rot. Bonds7

About [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7569068) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7569068
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O6/c1-13-8-9-14(2)17(10-13)22-18(25)11-23(4)19(26)12-30-21(27)16-7-5-6-15(3)20(16)24(28)29/h5-10H,11-12H2,1-4H3,(H,22,25)
InChIKeyCXKMJTRSPKWSQH-UHFFFAOYSA-N
XLogP2.77
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817263
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 7861654
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604094
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554022
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233751
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569242
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544303
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010013

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7569068) is [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])c1.
What is the InChIKey of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is CXKMJTRSPKWSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-13-8-9-14(2)17(10-13)22-18(25)11-23(4)19(26)12-30-21(27)16-7-5-6-15(3)20(16)24(28)29/h5-10H,11-12H2,1-4H3,(H,22,25).
What are the key properties of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 413.43 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7569068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).