2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide

C14H17FN2O — CID 47014928

IUPAC2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN(C)C(C)c1ccc(F)cc1
InChIInChI=1S/C14H17FN2O/c1-4-9-16-14(18)10-17(3)11(2)12-5-7-13(15)8-6-12/h1,5-8,11H,9-10H2,2-3H3,(H,16,18)
InChIKeyXZZBPDVZSHDXND-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.57
Rot. Bonds5

About 2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide

2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide (PubChem CID 47014928) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide
PubChem CID47014928
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN(C)C(C)c1ccc(F)cc1
InChIInChI=1S/C14H17FN2O/c1-4-9-16-14(18)10-17(3)11(2)12-5-7-13(15)8-6-12/h1,5-8,11H,9-10H2,2-3H3,(H,16,18)
InChIKeyXZZBPDVZSHDXND-UHFFFAOYSA-N
XLogP1.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.57
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-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(prop-2-ynylamino)acetamide
CID 112722717
N-tert-butyl-2-[[2-[1-(4-fluorophenyl)ethyl-methylamino]acetyl]-methylamino]acetamide
CID 51271531
N-(3-fluorophenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]acetamide
CID 8846327
2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-prop-2-ynylacetamide
CID 112726197
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-2-(prop-2-ynylamino)acetamide
CID 79287578
2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 51683459
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea
CID 110893329
2-[[(R)-(4-fluorophenyl)-(4-methoxyphenyl)methyl]amino]-N-prop-2-ynylacetamide
CID 95619538
4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
5-(dimethylamino)-5-(4-fluorophenyl)pentan-2-one
CID 116910606
2-[1-(4-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63585189
2-[1-(4-chlorophenyl)ethyl-methylamino]-N-(3,4-difluorophenyl)acetamide
CID 46573825

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide (CID 47014928) is 2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide is C#CCNC(=O)CN(C)C(C)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide?
The InChIKey is XZZBPDVZSHDXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-4-9-16-14(18)10-17(3)11(2)12-5-7-13(15)8-6-12/h1,5-8,11H,9-10H2,2-3H3,(H,16,18).
What are the key properties of 2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide?
2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide has a molecular weight of 248.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)ethyl-methylamino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 47014928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).