4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane

C16H25NO2 — CID 91357766

IUPAC4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane
SMILESCC.[2H]CCc1ccc(C(=O)N[C@@H](CC)C(C)=O)cc1
InChIInChI=1S/C14H19NO2.C2H6/c1-4-11-6-8-12(9-7-11)14(17)15-13(5-2)10(3)16;1-2/h6-9,13H,4-5H2,1-3H3,(H,15,17);1-2H3/t13-;/m0./s1/i1D;
InChIKeyJLYBYJMUGMHFEN-DRZNASBISA-N
MW264.39 g/mol
LogP3.37
Rot. Bonds6

About 4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane

4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane (PubChem CID 91357766) has the molecular formula C16H25NO2 and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane.

Molecular Properties

Compound Name4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane
PubChem CID91357766
Molecular FormulaC16H25NO2
Molecular Weight264.39 g/mol
Exact Mass264.19
IUPAC Name4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane
SMILESCC.[2H]CCc1ccc(C(=O)N[C@@H](CC)C(C)=O)cc1
InChIInChI=1S/C14H19NO2.C2H6/c1-4-11-6-8-12(9-7-11)14(17)15-13(5-2)10(3)16;1-2/h6-9,13H,4-5H2,1-3H3,(H,15,17);1-2H3/t13-;/m0./s1/i1D;
InChIKeyJLYBYJMUGMHFEN-DRZNASBISA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-oxopentan-3-yl)benzamide
CID 139481264
N-(1-amino-1-oxopropan-2-yl)-4-ethylbenzamide
CID 134045614
methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
CID 10586770
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
4-methyl-N-(2-oxodecan-3-yl)benzamide
CID 174640324
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550
N-butan-2-yl-4-(sulfanylmethyl)benzamide
CID 156809671
4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 59829953
2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid
CID 120523377
4-ethyl-N-(4-hydroxypentan-2-yl)benzamide
CID 113376576
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane?
The IUPAC name of 4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane (CID 91357766) is 4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane.
What is the SMILES notation for 4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane?
The canonical SMILES for 4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane is CC.[2H]CCc1ccc(C(=O)N[C@@H](CC)C(C)=O)cc1.
What is the InChIKey of 4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane?
The InChIKey is JLYBYJMUGMHFEN-DRZNASBISA-N. The full InChI is InChI=1S/C14H19NO2.C2H6/c1-4-11-6-8-12(9-7-11)14(17)15-13(5-2)10(3)16;1-2/h6-9,13H,4-5H2,1-3H3,(H,15,17);1-2H3/t13-;/m0./s1/i1D;.
What are the key properties of 4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane?
4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane has a molecular weight of 264.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-deuterioethyl)-N-[(3S)-2-oxopentan-3-yl]benzamide;ethane is sourced from PubChem (CID 91357766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).