[4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate

C18H26N2O5 — CID 10545803

IUPAC[4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)NCCc1ccc(OC(=O)CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N2O5/c1-12(2)9-17(21)19-8-7-14-5-6-16(15(11-14)20(23)24)25-18(22)10-13(3)4/h5-6,11-13H,7-10H2,1-4H3,(H,19,21)
InChIKeyBXLLBWMGODNDFX-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.25
Rot. Bonds9

About [4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate

[4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate (PubChem CID 10545803) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is [4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate
PubChem CID10545803
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name[4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)NCCc1ccc(OC(=O)CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N2O5/c1-12(2)9-17(21)19-8-7-14-5-6-16(15(11-14)20(23)24)25-18(22)10-13(3)4/h5-6,11-13H,7-10H2,1-4H3,(H,19,21)
InChIKeyBXLLBWMGODNDFX-UHFFFAOYSA-N
XLogP3.25
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.25
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-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate
CID 10496066
2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate
CID 163138462
N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 110479562
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406843
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690970
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23912279
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 62965783
2-(2-nitrophenoxy)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 7916925
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate?
The IUPAC name of [4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate (CID 10545803) is [4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate.
What is the SMILES notation for [4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate?
The canonical SMILES for [4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate is CC(C)CC(=O)NCCc1ccc(OC(=O)CC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate?
The InChIKey is BXLLBWMGODNDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-12(2)9-17(21)19-8-7-14-5-6-16(15(11-14)20(23)24)25-18(22)10-13(3)4/h5-6,11-13H,7-10H2,1-4H3,(H,19,21).
What are the key properties of [4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate?
[4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate has a molecular weight of 350.42 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate is sourced from PubChem (CID 10545803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).