4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide

C18H17FN2O — CID 90548264

IUPAC4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
SMILESCN(C)c1ccc(C(=O)NCC#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN2O/c1-21(2)17-11-7-15(8-12-17)18(22)20-13-3-4-14-5-9-16(19)10-6-14/h5-12H,13H2,1-2H3,(H,20,22)
InChIKeyWJXKGGIVFJIDPA-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.67
Rot. Bonds3

About 4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide

4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide (PubChem CID 90548264) has the molecular formula C18H17FN2O and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
PubChem CID90548264
Molecular FormulaC18H17FN2O
Molecular Weight296.34 g/mol
Exact Mass296.13
IUPAC Name4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
SMILESCN(C)c1ccc(C(=O)NCC#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN2O/c1-21(2)17-11-7-15(8-12-17)18(22)20-13-3-4-14-5-9-16(19)10-6-14/h5-12H,13H2,1-2H3,(H,20,22)
InChIKeyWJXKGGIVFJIDPA-UHFFFAOYSA-N
XLogP2.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90551779
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide
CID 90551974
4-(dimethylamino)-N'-(4-fluorobenzoyl)benzohydrazide
CID 3914670
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-methoxybenzamide
CID 90551830
N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90548123
N-but-2-ynyl-4-fluorobenzamide
CID 115866848
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide
CID 90549625
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90551746
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90549955
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide (CID 90548264) is 4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide is CN(C)c1ccc(C(=O)NCC#Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide?
The InChIKey is WJXKGGIVFJIDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-21(2)17-11-7-15(8-12-17)18(22)20-13-3-4-14-5-9-16(19)10-6-14/h5-12H,13H2,1-2H3,(H,20,22).
What are the key properties of 4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide?
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide has a molecular weight of 296.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide is sourced from PubChem (CID 90548264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).