N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide

C16H20F2N2O3 — CID 166416014

IUPACN-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)NCC(F)(F)c1ccc(C)c(OC)c1
InChIInChI=1S/C16H20F2N2O3/c1-5-15(22)20(3)9-14(21)19-10-16(17,18)12-7-6-11(2)13(8-12)23-4/h5-8H,1,9-10H2,2-4H3,(H,19,21)
InChIKeyVINMTQUELIZQEZ-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.86
Rot. Bonds7

About N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide

N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 166416014) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID166416014
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC NameN-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)NCC(F)(F)c1ccc(C)c(OC)c1
InChIInChI=1S/C16H20F2N2O3/c1-5-15(22)20(3)9-14(21)19-10-16(17,18)12-7-6-11(2)13(8-12)23-4/h5-8H,1,9-10H2,2-4H3,(H,19,21)
InChIKeyVINMTQUELIZQEZ-UHFFFAOYSA-N
XLogP1.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene
CID 162555196
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 55413073
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-N-prop-2-enylacetamide
CID 60589490
N-methyl-N-[2-[2-methyl-5-(methylsulfamoyl)anilino]-2-oxoethyl]prop-2-enamide
CID 167971518
methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate
CID 166431779
tert-butyl 2-[(3-methoxy-4-methylbenzoyl)-methylamino]acetate
CID 52842366
3-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-2,2-dimethylpropanamide
CID 56813750
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 9089493
2-[2,2-difluoro-2-(4-methoxy-3-methylphenyl)ethoxy]acetic acid
CID 61327040
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 18112252
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 47255947
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide (CID 166416014) is N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CC(=O)NCC(F)(F)c1ccc(C)c(OC)c1.
What is the InChIKey of N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is VINMTQUELIZQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-5-15(22)20(3)9-14(21)19-10-16(17,18)12-7-6-11(2)13(8-12)23-4/h5-8H,1,9-10H2,2-4H3,(H,19,21).
What are the key properties of N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 326.34 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 166416014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).