2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide

C17H18F2N2O — CID 139845771

IUPAC2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide
SMILESC#CC(C)(C)NC(C)(C)C#CNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H18F2N2O/c1-6-16(2,3)21-17(4,5)9-10-20-15(22)13-8-7-12(18)11-14(13)19/h1,7-8,11,21H,2-5H3,(H,20,22)
InChIKeyQUNFNPCTFHDOPQ-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.44
Rot. Bonds3

About 2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide

2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide (PubChem CID 139845771) has the molecular formula C17H18F2N2O and a molecular weight of 304.34 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide
PubChem CID139845771
Molecular FormulaC17H18F2N2O
Molecular Weight304.34 g/mol
Exact Mass304.14
IUPAC Name2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide
SMILESC#CC(C)(C)NC(C)(C)C#CNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H18F2N2O/c1-6-16(2,3)21-17(4,5)9-10-20-15(22)13-8-7-12(18)11-14(13)19/h1,7-8,11,21H,2-5H3,(H,20,22)
InChIKeyQUNFNPCTFHDOPQ-UHFFFAOYSA-N
XLogP2.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
CID 79795774
2,4-difluoro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 8896585
N-(1-bromo-2-methylpropan-2-yl)-2,4-difluorobenzamide
CID 114308135
2,4-difluoro-N-pent-1-yn-3-ylbenzamide
CID 103579084
2,4-difluoro-N-hex-1-yn-3-ylbenzamide
CID 103528717
N-(4-chloro-2-fluorophenyl)-2,4-difluorobenzamide
CID 2572466
N-(2,4-difluorophenyl)-2-fluoro-4-hydroxybenzamide
CID 103941207
N-[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2,4-difluorobenzamide
CID 1480088
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2,4-difluorobenzamide
CID 1480087
1-(2,4-difluorophenyl)-2-methyl-2-piperidin-1-ylpropan-1-one
CID 79045460
N-(2-cyano-3-fluorophenyl)-2,4-difluorobenzamide
CID 43580325
1-(2,4-difluorophenyl)-3-[2-(4-fluorophenyl)propan-2-yl]urea
CID 113216228

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide (CID 139845771) is 2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide is C#CC(C)(C)NC(C)(C)C#CNC(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide?
The InChIKey is QUNFNPCTFHDOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O/c1-6-16(2,3)21-17(4,5)9-10-20-15(22)13-8-7-12(18)11-14(13)19/h1,7-8,11,21H,2-5H3,(H,20,22).
What are the key properties of 2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide?
2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide has a molecular weight of 304.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide is sourced from PubChem (CID 139845771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).