[4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate

C16H22N2O5 — CID 10496066

IUPAC[4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate
SMILESCC(C)C(=O)NCCc1ccc(OC(=O)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O5/c1-10(2)15(19)17-8-7-12-5-6-14(13(9-12)18(21)22)23-16(20)11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,17,19)
InChIKeyHONOFWWWYXHBLN-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.47
Rot. Bonds7

About [4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate

[4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate (PubChem CID 10496066) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate
PubChem CID10496066
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate
SMILESCC(C)C(=O)NCCc1ccc(OC(=O)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O5/c1-10(2)15(19)17-8-7-12-5-6-14(13(9-12)18(21)22)23-16(20)11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,17,19)
InChIKeyHONOFWWWYXHBLN-UHFFFAOYSA-N
XLogP2.47
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate
CID 10545803
[2-methoxy-4-[2-(methylamino)ethyl]phenyl] 2-methylpropanoate
CID 166668428
[4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 143538894
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate
CID 9344257
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide
CID 82152175
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8873422
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43311885
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
2-methyl-N-(2-naphthalen-2-ylethyl)propanamide
CID 118336690
3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
CID 54286951

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate?
The IUPAC name of [4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate (CID 10496066) is [4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate?
The canonical SMILES for [4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate is CC(C)C(=O)NCCc1ccc(OC(=O)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate?
The InChIKey is HONOFWWWYXHBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-10(2)15(19)17-8-7-12-5-6-14(13(9-12)18(21)22)23-16(20)11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,17,19).
What are the key properties of [4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate?
[4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate has a molecular weight of 322.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate is sourced from PubChem (CID 10496066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).