2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone

C18H27FN2O3 — CID 97334210

IUPAC2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESCOc1cc(F)c([C@H](C)NCC(=O)N2CCC[C@@H](C)C2)cc1OC
InChIInChI=1S/C18H27FN2O3/c1-12-6-5-7-21(11-12)18(22)10-20-13(2)14-8-16(23-3)17(24-4)9-15(14)19/h8-9,12-13,20H,5-7,10-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyXIGVJLWDFIWPRI-OLZOCXBDSA-N
MW338.42 g/mol
LogP2.75
Rot. Bonds6

About 2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone

2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (PubChem CID 97334210) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
PubChem CID97334210
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESCOc1cc(F)c([C@H](C)NCC(=O)N2CCC[C@@H](C)C2)cc1OC
InChIInChI=1S/C18H27FN2O3/c1-12-6-5-7-21(11-12)18(22)10-20-13(2)14-8-16(23-3)17(24-4)9-15(14)19/h8-9,12-13,20H,5-7,10-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyXIGVJLWDFIWPRI-OLZOCXBDSA-N
XLogP2.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[[(1R)-1-(2-fluoro-6-methoxyphenyl)ethyl]amino]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 97334409
2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 86789730
1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002189
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 109002692
N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 97334215
2-(3,5-dimethoxyanilino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51726355
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268
2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92646215
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]ethanone
CID 97333618
N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 95967411
1-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 119324647
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 119785383

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (CID 97334210) is 2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone is COc1cc(F)c([C@H](C)NCC(=O)N2CCC[C@@H](C)C2)cc1OC.
What is the InChIKey of 2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is XIGVJLWDFIWPRI-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-12-6-5-7-21(11-12)18(22)10-20-13(2)14-8-16(23-3)17(24-4)9-15(14)19/h8-9,12-13,20H,5-7,10-11H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of 2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 338.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97334210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).