butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate

C20H21N3O7 — CID 108514685

IUPACbutyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C20H21N3O7/c1-3-4-11-30-20(26)14-7-5-6-8-15(14)21-18(24)19(25)22-16-12-13(23(27)28)9-10-17(16)29-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyUIKXZQYFNPSYEG-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.14
Rot. Bonds8

About butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate

butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108514685) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108514685
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Namebutyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C20H21N3O7/c1-3-4-11-30-20(26)14-7-5-6-8-15(14)21-18(24)19(25)22-16-12-13(23(27)28)9-10-17(16)29-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyUIKXZQYFNPSYEG-UHFFFAOYSA-N
XLogP3.14
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfonyl-N-(2-methoxy-5-nitrophenyl)benzamide
CID 7578693
butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7984416
butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 5262308
butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850369
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
N'-butyl-N-(2-methoxy-5-nitrophenyl)-N'-methyloxamide
CID 108528561
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108514704
(2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 31668852
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241
butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
N-(2-methoxy-5-nitrophenyl)-2-propylsulfanylbenzamide
CID 17310401

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate (CID 108514685) is butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is UIKXZQYFNPSYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-3-4-11-30-20(26)14-7-5-6-8-15(14)21-18(24)19(25)22-16-12-13(23(27)28)9-10-17(16)29-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate?
butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 415.40 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108514685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).