4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide

C17H23FN2O — CID 61466718

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide
SMILESCCCCCC(C)NC(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C17H23FN2O/c1-3-4-5-7-13(2)20-17(21)15-10-9-14(8-6-11-19)12-16(15)18/h9-10,12-13H,3-5,7,11,19H2,1-2H3,(H,20,21)
InChIKeyZTDYATHDZKBJKW-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.83
Rot. Bonds6

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide (PubChem CID 61466718) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide
PubChem CID61466718
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide
SMILESCCCCCC(C)NC(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C17H23FN2O/c1-3-4-5-7-13(2)20-17(21)15-10-9-14(8-6-11-19)12-16(15)18/h9-10,12-13H,3-5,7,11,19H2,1-2H3,(H,20,21)
InChIKeyZTDYATHDZKBJKW-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide
CID 60822103
5-amino-2,4-difluoro-N-heptan-2-ylbenzamide
CID 61094469
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide
CID 60822421
4-(3-aminoprop-1-ynyl)-N-butyl-N-ethyl-2-fluorobenzamide
CID 60821117
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pentylbenzamide
CID 60817068
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63961199
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414978
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
CID 60816110
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 54921728
2-(3-aminoprop-1-ynyl)-5-fluoro-N-pentan-2-ylbenzamide
CID 60821499

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide (CID 61466718) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide is CCCCCC(C)NC(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide?
The InChIKey is ZTDYATHDZKBJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-3-4-5-7-13(2)20-17(21)15-10-9-14(8-6-11-19)12-16(15)18/h9-10,12-13H,3-5,7,11,19H2,1-2H3,(H,20,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide has a molecular weight of 290.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide is sourced from PubChem (CID 61466718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).