4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide

C16H24FN3O2 — CID 119431360

IUPAC4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
SMILESCNCCCNC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H24FN3O2/c1-11(2)14(16(22)19-10-4-9-18-3)20-15(21)12-5-7-13(17)8-6-12/h5-8,11,14,18H,4,9-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySDGPNMCSTUNRIS-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.31
Rot. Bonds8

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

4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 119431360) has the molecular formula C16H24FN3O2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
PubChem CID119431360
Molecular FormulaC16H24FN3O2
Molecular Weight309.38 g/mol
Exact Mass309.19
IUPAC Name4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
SMILESCNCCCNC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H24FN3O2/c1-11(2)14(16(22)19-10-4-9-18-3)20-15(21)12-5-7-13(17)8-6-12/h5-8,11,14,18H,4,9-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySDGPNMCSTUNRIS-UHFFFAOYSA-N
XLogP1.31
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4811350
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 8008521
4-fluoro-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157888
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
N-[1-(butylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3944138
2-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]-4-methylpentanoic acid
CID 119252939
4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 18276547
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 98001662

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide (CID 119431360) is 4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide is CNCCCNC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of 4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is SDGPNMCSTUNRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-11(2)14(16(22)19-10-4-9-18-3)20-15(21)12-5-7-13(17)8-6-12/h5-8,11,14,18H,4,9-10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 309.38 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 119431360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).