4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

C16H20FN3O — CID 106027566

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCN1CCCC1CNC(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C16H20FN3O/c1-20-9-3-5-13(20)11-19-16(21)14-7-6-12(4-2-8-18)10-15(14)17/h6-7,10,13H,3,5,8-9,11,18H2,1H3,(H,19,21)
InChIKeyYCKRCXYJHZXTQH-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.96
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 106027566) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
PubChem CID106027566
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCN1CCCC1CNC(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C16H20FN3O/c1-20-9-3-5-13(20)11-19-16(21)14-7-6-12(4-2-8-18)10-15(14)17/h6-7,10,13H,3,5,8-9,11,18H2,1H3,(H,19,21)
InChIKeyYCKRCXYJHZXTQH-UHFFFAOYSA-N
XLogP0.96
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414978
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide
CID 63705769
3-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106027558
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
CID 60821735
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 54921728
N-(cyclobutylmethyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816128
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107420316
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63961199
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzamide
CID 47007650
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide
CID 60822421

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (CID 106027566) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is CN1CCCC1CNC(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The InChIKey is YCKRCXYJHZXTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-20-9-3-5-13(20)11-19-16(21)14-7-6-12(4-2-8-18)10-15(14)17/h6-7,10,13H,3,5,8-9,11,18H2,1H3,(H,19,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 289.35 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 106027566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).