2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide

C20H23FN4O4 — CID 16963198

IUPAC2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23FN4O4/c1-13(2)18(24-19(26)14-7-3-4-8-15(14)21)20(27)23-12-11-22-16-9-5-6-10-17(16)25(28)29/h3-10,13,18,22H,11-12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyXOTSRYJSMITKMG-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.72
Rot. Bonds9

About 2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide

2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 16963198) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
PubChem CID16963198
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23FN4O4/c1-13(2)18(24-19(26)14-7-3-4-8-15(14)21)20(27)23-12-11-22-16-9-5-6-10-17(16)25(28)29/h3-10,13,18,22H,11-12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyXOTSRYJSMITKMG-UHFFFAOYSA-N
XLogP2.72
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465
4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 34200440
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 55934804
2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 84976342
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201
N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide
CID 9278940
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 25359858

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide (CID 16963198) is 2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1F)C(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is XOTSRYJSMITKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-13(2)18(24-19(26)14-7-3-4-8-15(14)21)20(27)23-12-11-22-16-9-5-6-10-17(16)25(28)29/h3-10,13,18,22H,11-12H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 402.43 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 16963198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).