4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide

C20H22FN3O4 — CID 46412991

IUPAC4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22FN3O4/c1-13(2)18(22-19(25)14-8-10-16(21)11-9-14)20(26)23(3)12-15-6-4-5-7-17(15)24(27)28/h4-11,13,18H,12H2,1-3H3,(H,22,25)
InChIKeyVXOMYSZXARPOJJ-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.15
Rot. Bonds7

About 4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide

4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 46412991) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID46412991
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22FN3O4/c1-13(2)18(22-19(25)14-8-10-16(21)11-9-14)20(26)23(3)12-15-6-4-5-7-17(15)24(27)28/h4-11,13,18H,12H2,1-3H3,(H,22,25)
InChIKeyVXOMYSZXARPOJJ-UHFFFAOYSA-N
XLogP3.15
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
CID 46399222
N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
CID 55664426
4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 38735611
N-[1-[butyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 78795819
4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 42904951
4-fluoro-N-[3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 86920284
4-fluoro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55897590
4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
CID 80542921
2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 116676410
N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55580507
4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55416223
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide (CID 46412991) is 4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is VXOMYSZXARPOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-13(2)18(22-19(25)14-8-10-16(21)11-9-14)20(26)23(3)12-15-6-4-5-7-17(15)24(27)28/h4-11,13,18H,12H2,1-3H3,(H,22,25).
What are the key properties of 4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 387.41 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46412991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).