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

C20H22N2O6 — CID 1406833

IUPAC2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate
SMILESCc1cc(OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O6/c1-13(2)11-28-20(24)15-4-6-16(7-5-15)21-19(23)12-27-17-8-9-18(22(25)26)14(3)10-17/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeyDBRMKOIGDOPFBM-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.73
Rot. Bonds8

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

2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate (PubChem CID 1406833) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate
PubChem CID1406833
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate
SMILESCc1cc(OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O6/c1-13(2)11-28-20(24)15-4-6-16(7-5-15)21-19(23)12-27-17-8-9-18(22(25)26)14(3)10-17/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeyDBRMKOIGDOPFBM-UHFFFAOYSA-N
XLogP3.73
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.73
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

2-(3-methyl-4-nitrophenoxy)-N-(4-propan-2-yloxyphenyl)acetamide
CID 1406826
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
2-methylpropyl 4-[[2-(3-ethylphenoxy)acetyl]amino]benzoate
CID 19177259
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methyl-4-nitrobenzoate
CID 8013523
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
CID 7865514
N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901
2-(3,4-dimethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 4930992
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 9067753

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate (CID 1406833) is 2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate is Cc1cc(OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate?
The InChIKey is DBRMKOIGDOPFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-13(2)11-28-20(24)15-4-6-16(7-5-15)21-19(23)12-27-17-8-9-18(22(25)26)14(3)10-17/h4-10,13H,11-12H2,1-3H3,(H,21,23).
What are the key properties of 2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate?
2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate has a molecular weight of 386.40 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 1406833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).