[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate

C18H17FN4O6 — CID 7891186

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17FN4O6/c1-22(9-16(24)21-13-5-3-12(19)4-6-13)17(25)10-29-18(26)11-2-7-14(20)15(8-11)23(27)28/h2-8H,9-10,20H2,1H3,(H,21,24)
InChIKeyCSYCRJYPXXBHAM-UHFFFAOYSA-N
MW404.35 g/mol
LogP1.57
Rot. Bonds7

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7891186) has the molecular formula C18H17FN4O6 and a molecular weight of 404.35 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7891186
Molecular FormulaC18H17FN4O6
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17FN4O6/c1-22(9-16(24)21-13-5-3-12(19)4-6-13)17(25)10-29-18(26)11-2-7-14(20)15(8-11)23(27)28/h2-8H,9-10,20H2,1H3,(H,21,24)
InChIKeyCSYCRJYPXXBHAM-UHFFFAOYSA-N
XLogP1.57
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749435
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472400
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 16528394
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 9441312
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2545502
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7891186) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate is CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is CSYCRJYPXXBHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O6/c1-22(9-16(24)21-13-5-3-12(19)4-6-13)17(25)10-29-18(26)11-2-7-14(20)15(8-11)23(27)28/h2-8H,9-10,20H2,1H3,(H,21,24).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 404.35 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7891186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).