[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate

C20H22N2O6 — CID 8954483

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESCc1ccc(CN(C)C(=O)COC(=O)COc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C20H22N2O6/c1-14-4-5-16(15(2)10-14)11-21(3)19(23)12-28-20(24)13-27-18-8-6-17(7-9-18)22(25)26/h4-10H,11-13H2,1-3H3
InChIKeyDYNXMQXQCCENGG-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.79
Rot. Bonds8

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate (PubChem CID 8954483) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
PubChem CID8954483
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESCc1ccc(CN(C)C(=O)COC(=O)COc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C20H22N2O6/c1-14-4-5-16(15(2)10-14)11-21(3)19(23)12-28-20(24)13-27-18-8-6-17(7-9-18)22(25)26/h4-10H,11-13H2,1-3H3
InChIKeyDYNXMQXQCCENGG-UHFFFAOYSA-N
XLogP2.79
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
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-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770411
2-(4-cyanophenoxy)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 8864519
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7604546
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7605061
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 9457877
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843353
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7628990
2-(2-cyanophenoxy)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 9227961
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzamidoacetate
CID 7603617
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 8945248
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872312

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate (CID 8954483) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate is Cc1ccc(CN(C)C(=O)COC(=O)COc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is DYNXMQXQCCENGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-14-4-5-16(15(2)10-14)11-21(3)19(23)12-28-20(24)13-27-18-8-6-17(7-9-18)22(25)26/h4-10H,11-13H2,1-3H3.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 386.40 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 8954483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).