4-[2-ethylhexanoyl(methyl)amino]benzoic acid

C16H23NO3 — CID 104698018

IUPAC4-[2-ethylhexanoyl(methyl)amino]benzoic acid
SMILESCCCCC(CC)C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-4-6-7-12(5-2)15(18)17(3)14-10-8-13(9-11-14)16(19)20/h8-12H,4-7H2,1-3H3,(H,19,20)
InChIKeyJUMFWBYEWHSCPP-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.56
Rot. Bonds7

About 4-[2-ethylhexanoyl(methyl)amino]benzoic acid

4-[2-ethylhexanoyl(methyl)amino]benzoic acid (PubChem CID 104698018) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[2-ethylhexanoyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-ethylhexanoyl(methyl)amino]benzoic acid
PubChem CID104698018
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[2-ethylhexanoyl(methyl)amino]benzoic acid
SMILESCCCCC(CC)C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-4-6-7-12(5-2)15(18)17(3)14-10-8-13(9-11-14)16(19)20/h8-12H,4-7H2,1-3H3,(H,19,20)
InChIKeyJUMFWBYEWHSCPP-UHFFFAOYSA-N
XLogP3.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid
CID 113442786
2-ethyl-N-(3-hydroxyphenyl)-N-methylhexanamide
CID 107735712
N-(4-carbamothioylphenyl)-2-ethyl-N-methylbutanamide
CID 62970484
benzoic acid;2-ethylhexanoic acid;propanoic acid
CID 166709274
2-ethyl-N,N-dimethylhexanamide
CID 3019000
4-[butylsulfonyl(methyl)amino]benzoic acid
CID 104698261
4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid
CID 104698691
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350
4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid
CID 104697933
4-hydroxybenzoic acid;3-methylheptane
CID 66663294
benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
CID 175078681
N-(3-aminopropyl)-2-ethyl-N-phenylhexanamide
CID 43135930

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethylhexanoyl(methyl)amino]benzoic acid?
The IUPAC name of 4-[2-ethylhexanoyl(methyl)amino]benzoic acid (CID 104698018) is 4-[2-ethylhexanoyl(methyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-ethylhexanoyl(methyl)amino]benzoic acid?
The canonical SMILES for 4-[2-ethylhexanoyl(methyl)amino]benzoic acid is CCCCC(CC)C(=O)N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-ethylhexanoyl(methyl)amino]benzoic acid?
The InChIKey is JUMFWBYEWHSCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-6-7-12(5-2)15(18)17(3)14-10-8-13(9-11-14)16(19)20/h8-12H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 4-[2-ethylhexanoyl(methyl)amino]benzoic acid?
4-[2-ethylhexanoyl(methyl)amino]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethylhexanoyl(methyl)amino]benzoic acid is sourced from PubChem (CID 104698018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).