[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate

C20H21N3O7 — CID 9344187

IUPAC[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCOc1cccc(NC(=O)CN(C)C(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c1-22(12-18(24)21-15-7-5-8-16(11-15)29-2)19(25)13-30-20(26)10-14-6-3-4-9-17(14)23(27)28/h3-9,11H,10,12-13H2,1-2H3,(H,21,24)
InChIKeyNPOZKUNCOHQWTM-UHFFFAOYSA-N
MW415.40 g/mol
LogP1.79
Rot. Bonds9

About [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 9344187) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID9344187
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCOc1cccc(NC(=O)CN(C)C(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c1-22(12-18(24)21-15-7-5-8-16(11-15)29-2)19(25)13-30-20(26)10-14-6-3-4-9-17(14)23(27)28/h3-9,11H,10,12-13H2,1-2H3,(H,21,24)
InChIKeyNPOZKUNCOHQWTM-UHFFFAOYSA-N
XLogP1.79
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.79
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-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 40752824
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847156
N-(3-methoxyphenyl)-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 9012039
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2534565
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-2-(2-nitrophenyl)acetamide
CID 9439693
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346554
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methylbenzoate
CID 9202484
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 34651074
2-(N-ethyl-2-nitroanilino)-N-(3-methoxyphenyl)acetamide
CID 7410350
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290641
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3,3-diphenylpropanamide
CID 2594494
methyl N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 47129052

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 9344187) is [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate is COc1cccc(NC(=O)CN(C)C(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is NPOZKUNCOHQWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-22(12-18(24)21-15-7-5-8-16(11-15)29-2)19(25)13-30-20(26)10-14-6-3-4-9-17(14)23(27)28/h3-9,11H,10,12-13H2,1-2H3,(H,21,24).
What are the key properties of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 415.40 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 9344187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).