4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid

C17H25NO3 — CID 119225897

IUPAC4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid
SMILESCC(C)CC(C)CC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-12(2)9-13(3)10-16(19)18(4)11-14-5-7-15(8-6-14)17(20)21/h5-8,12-13H,9-11H2,1-4H3,(H,20,21)
InChIKeyMAIXVXZPMQTZDX-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.42
Rot. Bonds7

About 4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid

4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid (PubChem CID 119225897) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid
PubChem CID119225897
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid
SMILESCC(C)CC(C)CC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-12(2)9-13(3)10-16(19)18(4)11-14-5-7-15(8-6-14)17(20)21/h5-8,12-13H,9-11H2,1-4H3,(H,20,21)
InChIKeyMAIXVXZPMQTZDX-UHFFFAOYSA-N
XLogP3.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid
CID 120523745
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
CID 119226099
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550
4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid
CID 119225886
4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
CID 61206238
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid
CID 119226133
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
N-[(4-hydroxyphenyl)methyl]-N,3,4,4-tetramethylpentanamide
CID 63821456

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid (CID 119225897) is 4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid is CC(C)CC(C)CC(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid?
The InChIKey is MAIXVXZPMQTZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)9-13(3)10-16(19)18(4)11-14-5-7-15(8-6-14)17(20)21/h5-8,12-13H,9-11H2,1-4H3,(H,20,21).
What are the key properties of 4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid?
4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 119225897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).