tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid

C47H58N4O9 — CID 158680105

IUPACtris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid
SMILESCC(=O)c1cc(C)cc(C(=O)N(C)C)c1.CC(=O)c1cc(C)cc(C(=O)N(C)C)c1.CC(=O)c1cc(C)cc(C(=O)N(C)C)c1.Cc1cc(C(=O)O)cc(C(=O)N(C)C)c1
InChIInChI=1S/3C12H15NO2.C11H13NO3/c3*1-8-5-10(9(2)14)7-11(6-8)12(15)13(3)4;1-7-4-8(10(13)12(2)3)6-9(5-7)11(14)15/h3*5-7H,1-4H3;4-6H,1-3H3,(H,14,15)
InChIKeyIEZXOONLIYHLQQ-UHFFFAOYSA-N
MW823.00 g/mol
LogP7.09
Rot. Bonds8

About tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid

tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid (PubChem CID 158680105) has the molecular formula C47H58N4O9 and a molecular weight of 823.00 g/mol. Its IUPAC name is tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid.

Molecular Properties

Compound Nametris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid
PubChem CID158680105
Molecular FormulaC47H58N4O9
Molecular Weight823.00 g/mol
Exact Mass822.42
IUPAC Nametris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid
SMILESCC(=O)c1cc(C)cc(C(=O)N(C)C)c1.CC(=O)c1cc(C)cc(C(=O)N(C)C)c1.CC(=O)c1cc(C)cc(C(=O)N(C)C)c1.Cc1cc(C(=O)O)cc(C(=O)N(C)C)c1
InChIInChI=1S/3C12H15NO2.C11H13NO3/c3*1-8-5-10(9(2)14)7-11(6-8)12(15)13(3)4;1-7-4-8(10(13)12(2)3)6-9(5-7)11(14)15/h3*5-7H,1-4H3;4-6H,1-3H3,(H,14,15)
InChIKeyIEZXOONLIYHLQQ-UHFFFAOYSA-N
XLogP7.09
TPSA169.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(dimethylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 70359048
3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone)
CID 159771218
1-(3-acetyl-5-methylphenyl)ethanone;ethane
CID 142103327
3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid
CID 58802566
3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
CID 68655036
N,N,3-trimethyl-5-(methylamino)benzamide
CID 88971257
5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
CID 88750516
5-acetyl-1-N,3-N-dimethyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide;ethane;toluene
CID 143365757
3-(dimethylcarbamoylamino)-5-methylbenzoic acid
CID 54042559
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
3-acetyl-5-nitrosobenzoic acid
CID 89198592
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553

Frequently Asked Questions

What is the IUPAC name of tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid?
The IUPAC name of tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid (CID 158680105) is tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid.
What is the SMILES notation for tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid?
The canonical SMILES for tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid is CC(=O)c1cc(C)cc(C(=O)N(C)C)c1.CC(=O)c1cc(C)cc(C(=O)N(C)C)c1.CC(=O)c1cc(C)cc(C(=O)N(C)C)c1.Cc1cc(C(=O)O)cc(C(=O)N(C)C)c1.
What is the InChIKey of tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid?
The InChIKey is IEZXOONLIYHLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H15NO2.C11H13NO3/c3*1-8-5-10(9(2)14)7-11(6-8)12(15)13(3)4;1-7-4-8(10(13)12(2)3)6-9(5-7)11(14)15/h3*5-7H,1-4H3;4-6H,1-3H3,(H,14,15).
What are the key properties of tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid?
tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid has a molecular weight of 823.00 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid is sourced from PubChem (CID 158680105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).