methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate

C16H22N2O6 — CID 14157298

IUPACmethyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
SMILESCCOCC(=O)N(c1c(C)ccc([N+](=O)[O-])c1C)C(C)C(=O)OC
InChIInChI=1S/C16H22N2O6/c1-6-24-9-14(19)17(12(4)16(20)23-5)15-10(2)7-8-13(11(15)3)18(21)22/h7-8,12H,6,9H2,1-5H3
InChIKeyMEPHTFAWYQVKKW-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.14
Rot. Bonds7

About methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate

methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate (PubChem CID 14157298) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
PubChem CID14157298
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Namemethyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
SMILESCCOCC(=O)N(c1c(C)ccc([N+](=O)[O-])c1C)C(C)C(=O)OC
InChIInChI=1S/C16H22N2O6/c1-6-24-9-14(19)17(12(4)16(20)23-5)15-10(2)7-8-13(11(15)3)18(21)22/h7-8,12H,6,9H2,1-5H3
InChIKeyMEPHTFAWYQVKKW-UHFFFAOYSA-N
XLogP2.14
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.14
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

methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
CID 13209079
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 173363857
methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
CID 54439318
methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
CID 21434150
methyl 2-[ethoxycarbonyl-(8-nitronaphthalen-2-yl)amino]propanoate
CID 57087319
methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate
CID 54009980
methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
CID 20553137
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate
CID 57190616
methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate
CID 70528581
2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate
CID 7446689

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate?
The IUPAC name of methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate (CID 14157298) is methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate.
What is the SMILES notation for methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate?
The canonical SMILES for methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate is CCOCC(=O)N(c1c(C)ccc([N+](=O)[O-])c1C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate?
The InChIKey is MEPHTFAWYQVKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-6-24-9-14(19)17(12(4)16(20)23-5)15-10(2)7-8-13(11(15)3)18(21)22/h7-8,12H,6,9H2,1-5H3.
What are the key properties of methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate?
methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate has a molecular weight of 338.36 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate is sourced from PubChem (CID 14157298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).