4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide

C16H22FN3O — CID 60820857

IUPAC4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
SMILESCCN(CC)CCNC(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C16H22FN3O/c1-3-20(4-2)11-10-19-16(21)14-8-7-13(6-5-9-18)12-15(14)17/h7-8,12H,3-4,9-11,18H2,1-2H3,(H,19,21)
InChIKeyWTPSCJKZGIAOTK-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.21
Rot. Bonds6

About 4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide

4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide (PubChem CID 60820857) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
PubChem CID60820857
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
SMILESCCN(CC)CCNC(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C16H22FN3O/c1-3-20(4-2)11-10-19-16(21)14-8-7-13(6-5-9-18)12-15(14)17/h7-8,12H,3-4,9-11,18H2,1-2H3,(H,19,21)
InChIKeyWTPSCJKZGIAOTK-UHFFFAOYSA-N
XLogP1.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.21
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-methylsulfanylpropyl)benzamide
CID 63961199
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide
CID 60821854
4-(3-aminoprop-1-ynyl)-N-butyl-N-ethyl-2-fluorobenzamide
CID 60821117
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 54921728
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
N-[2-(diethylamino)ethyl]-2-fluoro-4-methoxybenzamide
CID 103602887
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide
CID 60822103
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pentylbenzamide
CID 60817068
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414978

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide (CID 60820857) is 4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide is CCN(CC)CCNC(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide?
The InChIKey is WTPSCJKZGIAOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-3-20(4-2)11-10-19-16(21)14-8-7-13(6-5-9-18)12-15(14)17/h7-8,12H,3-4,9-11,18H2,1-2H3,(H,19,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide?
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide has a molecular weight of 291.37 g/mol, XLogP of 1.21, 6 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)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 60820857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).