[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate

C19H21N3O5 — CID 7149114

IUPAC[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C19H21N3O5/c1-2-3-4-13-5-7-14(8-6-13)21-18(23)12-27-19(24)16-10-9-15(22(25)26)11-17(16)20/h5-11H,2-4,12,20H2,1H3,(H,21,23)
InChIKeyCLCBRRAYSDDOKH-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.32
Rot. Bonds8

About [2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate

[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate (PubChem CID 7149114) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
PubChem CID7149114
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C19H21N3O5/c1-2-3-4-13-5-7-14(8-6-13)21-18(23)12-27-19(24)16-10-9-15(22(25)26)11-17(16)20/h5-11H,2-4,12,20H2,1H3,(H,21,23)
InChIKeyCLCBRRAYSDDOKH-UHFFFAOYSA-N
XLogP3.32
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate
CID 7149101
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149110
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate
CID 18085469
N-(4-butylphenyl)-2-(2,4-dinitrophenyl)acetamide
CID 3515824
N-(4-butylphenyl)-2-(4-nitroanilino)acetamide
CID 9082113
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 40631105
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate (CID 7149114) is [2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate is CCCCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2N)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The InChIKey is CLCBRRAYSDDOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-2-3-4-13-5-7-14(8-6-13)21-18(23)12-27-19(24)16-10-9-15(22(25)26)11-17(16)20/h5-11H,2-4,12,20H2,1H3,(H,21,23).
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate has a molecular weight of 371.39 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 7149114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).