3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate

C20H22N2O6 — CID 19169490

IUPAC3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-14(2)11-12-27-20(24)15-7-9-16(10-8-15)21-19(23)13-28-18-6-4-3-5-17(18)22(25)26/h3-10,14H,11-13H2,1-2H3,(H,21,23)
InChIKeyYPXUDJGYZOBHLG-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.82
Rot. Bonds9

About 3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate

3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate (PubChem CID 19169490) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
PubChem CID19169490
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-14(2)11-12-27-20(24)15-7-9-16(10-8-15)21-19(23)13-28-18-6-4-3-5-17(18)22(25)26/h3-10,14H,11-13H2,1-2H3,(H,21,23)
InChIKeyYPXUDJGYZOBHLG-UHFFFAOYSA-N
XLogP3.82
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
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

ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate
CID 985948
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
2-(2-nitrophenoxy)-N-[4-(1-phenylethylamino)phenyl]acetamide
CID 55986783
N-(4-ethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 717206
4-[[2-(2-nitrophenoxy)acetyl]amino]-N-propylbenzamide
CID 17218797
3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate
CID 19168857
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219
N-(4-methylpentyl)-2-(2-nitrophenoxy)acetamide
CID 134023288
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate?
The IUPAC name of 3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate (CID 19169490) is 3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for 3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate?
The canonical SMILES for 3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate is CC(C)CCOC(=O)c1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate?
The InChIKey is YPXUDJGYZOBHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-14(2)11-12-27-20(24)15-7-9-16(10-8-15)21-19(23)13-28-18-6-4-3-5-17(18)22(25)26/h3-10,14H,11-13H2,1-2H3,(H,21,23).
What are the key properties of 3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate?
3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate has a molecular weight of 386.40 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19169490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).