(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide

C15H22FN3O3 — CID 94453979

IUPAC(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)[C@H](C)N(C)CC(N)=O)cc1F
InChIInChI=1S/C15H22FN3O3/c1-10(18(2)9-14(17)20)15(21)19(3)8-11-5-6-13(22-4)12(16)7-11/h5-7,10H,8-9H2,1-4H3,(H2,17,20)/t10-/m0/s1
InChIKeyGDYXENFXWGUNRF-JTQLQIEISA-N
MW311.36 g/mol
LogP0.60
Rot. Bonds7

About (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide

(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide (PubChem CID 94453979) has the molecular formula C15H22FN3O3 and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
PubChem CID94453979
Molecular FormulaC15H22FN3O3
Molecular Weight311.36 g/mol
Exact Mass311.16
IUPAC Name(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)[C@H](C)N(C)CC(N)=O)cc1F
InChIInChI=1S/C15H22FN3O3/c1-10(18(2)9-14(17)20)15(21)19(3)8-11-5-6-13(22-4)12(16)7-11/h5-7,10H,8-9H2,1-4H3,(H2,17,20)/t10-/m0/s1
InChIKeyGDYXENFXWGUNRF-JTQLQIEISA-N
XLogP0.60
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide with MolForge

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Related Compounds

N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795725
2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 78870188
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54939409
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 8681047
(2R)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(4-bromophenyl)methyl]-N-methylpropanamide
CID 94453902
4-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 81075378
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
(2R)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanamide
CID 8912011
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
N-cyclohexyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795729
ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate
CID 115142014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide (CID 94453979) is (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide is COc1ccc(CN(C)C(=O)[C@H](C)N(C)CC(N)=O)cc1F.
What is the InChIKey of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide?
The InChIKey is GDYXENFXWGUNRF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22FN3O3/c1-10(18(2)9-14(17)20)15(21)19(3)8-11-5-6-13(22-4)12(16)7-11/h5-7,10H,8-9H2,1-4H3,(H2,17,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide?
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide has a molecular weight of 311.36 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 94453979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).