N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide

C14H19NO3 — CID 161219448

IUPACN-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide
SMILES[2H]C([2H])([2H])OCC(CC(C)=O)C(=O)NC([2H])([2H])c1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(16)8-13(10-18-2)14(17)15-9-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,15,17)/i2D3,9D2
InChIKeyABQGDGBDJFPVGO-OXSMHHRZSA-N
MW254.34 g/mol
LogP1.54
Rot. Bonds8

About N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide

N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide (PubChem CID 161219448) has the molecular formula C14H19NO3 and a molecular weight of 254.34 g/mol. Its IUPAC name is N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide.

Molecular Properties

Compound NameN-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide
PubChem CID161219448
Molecular FormulaC14H19NO3
Molecular Weight254.34 g/mol
Exact Mass254.17
IUPAC NameN-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide
SMILES[2H]C([2H])([2H])OCC(CC(C)=O)C(=O)NC([2H])([2H])c1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(16)8-13(10-18-2)14(17)15-9-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,15,17)/i2D3,9D2
InChIKeyABQGDGBDJFPVGO-OXSMHHRZSA-N
XLogP1.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[dideuterio-(3-methylphenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide
CID 58463456
(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;(2R)-2-(hydroxymethyl)-4-oxopentanoic acid;(2R)-2-(methoxymethyl)-4-oxopentanoic acid
CID 160800374
(2R)-2-acetamido-N-benzyl-3-(trideuteriomethoxy)propanamide
CID 45110082
(2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine
CID 159843741
3-benzylhexane-2,5-dione
CID 58379257
N-benzyl-2-(chloromethyl)-3-methoxypropanamide
CID 143985847
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
(2R)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(methoxymethyl)-4-oxopentanamide
CID 58115535
N-benzyl-3,3-dideuterio-2-[(2,2,2-trideuterioacetyl)amino]-3-(trideuteriomethoxy)propanamide
CID 45111994
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
2-[acetyl(methyl)amino]-N-benzylpropanamide
CID 10037012

Frequently Asked Questions

What is the IUPAC name of N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide?
The IUPAC name of N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide (CID 161219448) is N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide.
What is the SMILES notation for N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide?
The canonical SMILES for N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide is [2H]C([2H])([2H])OCC(CC(C)=O)C(=O)NC([2H])([2H])c1ccccc1.
What is the InChIKey of N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide?
The InChIKey is ABQGDGBDJFPVGO-OXSMHHRZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(16)8-13(10-18-2)14(17)15-9-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,15,17)/i2D3,9D2.
What are the key properties of N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide?
N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide has a molecular weight of 254.34 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide is sourced from PubChem (CID 161219448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).