2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide

C17H16ClFN4O4 — CID 4968380

IUPAC2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClFN4O4/c1-22(9-16(24)20-13-4-2-3-12(19)8-13)10-17(25)21-14-6-5-11(18)7-15(14)23(26)27/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyXBWNNMKIBWKABJ-UHFFFAOYSA-N
MW394.79 g/mol
LogP2.90
Rot. Bonds7

About 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide

2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide (PubChem CID 4968380) has the molecular formula C17H16ClFN4O4 and a molecular weight of 394.79 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
PubChem CID4968380
Molecular FormulaC17H16ClFN4O4
Molecular Weight394.79 g/mol
Exact Mass394.08
IUPAC Name2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClFN4O4/c1-22(9-16(24)20-13-4-2-3-12(19)8-13)10-17(25)21-14-6-5-11(18)7-15(14)23(26)27/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyXBWNNMKIBWKABJ-UHFFFAOYSA-N
XLogP2.90
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Pigment Yellow 3
CID 94326
N-(3-fluorophenyl)-2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetamide
CID 4966557
Aniline, 4-chloro-N-(2-(diethylamino)ethyl)-2-nitro-
CID 32210
4-(4-Fluorophenyl)-N-(2-nitrophenyl)-1-piperazineacetamide
CID 4160800
N-(2-((2-Chloro-4,6-dinitrophenyl)azo)-5-(diethylamino)phenyl)acetamide
CID 3017688
N-(5-chloro-4-fluoro-2-nitrophenyl)acetamide
CID 2773811
Butanamide, 2-(2-(4-chloro-2-nitrophenyl)diazenyl)-3-oxo-N-phenyl-
CID 107225
2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4965792
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)acetamide
CID 4967368
2-(4-{2-[(4-chlorophenyl)amino]-2-oxoethyl}piperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 5061473
N-(5-chloro-2-nitrophenyl)-2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 4838191
N-(4-chloro-2-nitrophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 4879395

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide (CID 4968380) is 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide is CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The InChIKey is XBWNNMKIBWKABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O4/c1-22(9-16(24)20-13-4-2-3-12(19)8-13)10-17(25)21-14-6-5-11(18)7-15(14)23(26)27/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide has a molecular weight of 394.79 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 4968380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).