4-(3-acetyl-N-methylanilino)benzoic acid

C16H15NO3 — CID 117029329

IUPAC4-(3-acetyl-N-methylanilino)benzoic acid
SMILESCC(=O)c1cccc(N(C)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H15NO3/c1-11(18)13-4-3-5-15(10-13)17(2)14-8-6-12(7-9-14)16(19)20/h3-10H,1-2H3,(H,19,20)
InChIKeyHESTWQDJBAIRSA-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.36
Rot. Bonds4

About 4-(3-acetyl-N-methylanilino)benzoic acid

4-(3-acetyl-N-methylanilino)benzoic acid (PubChem CID 117029329) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(3-acetyl-N-methylanilino)benzoic acid.

Molecular Properties

Compound Name4-(3-acetyl-N-methylanilino)benzoic acid
PubChem CID117029329
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-(3-acetyl-N-methylanilino)benzoic acid
SMILESCC(=O)c1cccc(N(C)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H15NO3/c1-11(18)13-4-3-5-15(10-13)17(2)14-8-6-12(7-9-14)16(19)20/h3-10H,1-2H3,(H,19,20)
InChIKeyHESTWQDJBAIRSA-UHFFFAOYSA-N
XLogP3.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone
CID 159806188
3-(N,4-dimethylanilino)benzoic acid
CID 102822798
3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
benzoic acid;N-methyl-N-phenylaniline
CID 158055475
3-(N,3,4-trimethylanilino)benzoic acid
CID 117029291
4-(3-chloro-N,4-dimethylanilino)benzoic acid
CID 150399122
3-[methyl(pyrimidin-2-yl)amino]benzoic acid
CID 82512926
ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide
CID 161374433
3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid
CID 117043065
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
N-methyl-N-[3-(N-methylanilino)phenyl]benzamide
CID 129066255
methyl 3-(N,4-dimethylanilino)benzoate
CID 11644561

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-N-methylanilino)benzoic acid?
The IUPAC name of 4-(3-acetyl-N-methylanilino)benzoic acid (CID 117029329) is 4-(3-acetyl-N-methylanilino)benzoic acid.
What is the SMILES notation for 4-(3-acetyl-N-methylanilino)benzoic acid?
The canonical SMILES for 4-(3-acetyl-N-methylanilino)benzoic acid is CC(=O)c1cccc(N(C)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-(3-acetyl-N-methylanilino)benzoic acid?
The InChIKey is HESTWQDJBAIRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11(18)13-4-3-5-15(10-13)17(2)14-8-6-12(7-9-14)16(19)20/h3-10H,1-2H3,(H,19,20).
What are the key properties of 4-(3-acetyl-N-methylanilino)benzoic acid?
4-(3-acetyl-N-methylanilino)benzoic acid has a molecular weight of 269.30 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-N-methylanilino)benzoic acid is sourced from PubChem (CID 117029329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).