(N-acetyloxy-2-ethyl-3-methylanilino) acetate

C13H17NO4 — CID 45108183

IUPAC(N-acetyloxy-2-ethyl-3-methylanilino) acetate
SMILESCCc1c(C)cccc1N(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H17NO4/c1-5-12-9(2)7-6-8-13(12)14(17-10(3)15)18-11(4)16/h6-8H,5H2,1-4H3
InChIKeyWCRTWKLTNIUDJU-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.32
Rot. Bonds4

About (N-acetyloxy-2-ethyl-3-methylanilino) acetate

(N-acetyloxy-2-ethyl-3-methylanilino) acetate (PubChem CID 45108183) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (N-acetyloxy-2-ethyl-3-methylanilino) acetate.

Molecular Properties

Compound Name(N-acetyloxy-2-ethyl-3-methylanilino) acetate
PubChem CID45108183
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(N-acetyloxy-2-ethyl-3-methylanilino) acetate
SMILESCCc1c(C)cccc1N(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H17NO4/c1-5-12-9(2)7-6-8-13(12)14(17-10(3)15)18-11(4)16/h6-8H,5H2,1-4H3
InChIKeyWCRTWKLTNIUDJU-UHFFFAOYSA-N
XLogP2.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-Dimethyl-3-nitrobenzene
CID 6739
1,2-Diethyl-3-nitrobenzene
CID 298513
(2,3-Dimethylphenyl)azanium;2,2,2-trifluoroacetate
CID 67300044
2,3-Dimethylaniline;2,2,2-trifluoroacetic acid
CID 171932453
N-acetoxyaminofluorene
CID 18186105
(N-acetoxy-4-methyl-anilino) acetate
CID 392912
Benzenamine, 2-methyl-N,N-bis(trifluoroacetoxy)-
CID 563410
[N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate
CID 90994170
(E)-3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid
CID 121417180
3-(5-Fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid
CID 169460844
[4-Methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate
CID 174702158
1,2-Ditert-butyl-3-nitrobenzene
CID 20390052

Frequently Asked Questions

What is the IUPAC name of (N-acetyloxy-2-ethyl-3-methylanilino) acetate?
The IUPAC name of (N-acetyloxy-2-ethyl-3-methylanilino) acetate (CID 45108183) is (N-acetyloxy-2-ethyl-3-methylanilino) acetate.
What is the SMILES notation for (N-acetyloxy-2-ethyl-3-methylanilino) acetate?
The canonical SMILES for (N-acetyloxy-2-ethyl-3-methylanilino) acetate is CCc1c(C)cccc1N(OC(C)=O)OC(C)=O.
What is the InChIKey of (N-acetyloxy-2-ethyl-3-methylanilino) acetate?
The InChIKey is WCRTWKLTNIUDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-5-12-9(2)7-6-8-13(12)14(17-10(3)15)18-11(4)16/h6-8H,5H2,1-4H3.
What are the key properties of (N-acetyloxy-2-ethyl-3-methylanilino) acetate?
(N-acetyloxy-2-ethyl-3-methylanilino) acetate has a molecular weight of 251.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N-acetyloxy-2-ethyl-3-methylanilino) acetate is sourced from PubChem (CID 45108183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).