3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid

C17H17NO3 — CID 43235606

IUPAC3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
SMILESCc1ccc(CC(=O)Nc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C17H17NO3/c1-11-6-8-13(9-7-11)10-15(19)18-16-12(2)4-3-5-14(16)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZMWKCTMFTBYFPO-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.18
Rot. Bonds4

About 3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid

3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid (PubChem CID 43235606) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
PubChem CID43235606
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
SMILESCc1ccc(CC(=O)Nc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C17H17NO3/c1-11-6-8-13(9-7-11)10-15(19)18-16-12(2)4-3-5-14(16)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZMWKCTMFTBYFPO-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid
CID 43171851
2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbenzoic acid
CID 43358371
3-methyl-2-[[2-[4-[4-[(1R,2R)-2-methylcyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 59111564
3-fluoro-2-[[2-(4-fluorophenyl)acetyl]amino]benzoic acid
CID 81497920
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
3-bromo-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112944
3-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62648664

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid?
The IUPAC name of 3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid (CID 43235606) is 3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid is Cc1ccc(CC(=O)Nc2c(C)cccc2C(=O)O)cc1.
What is the InChIKey of 3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid?
The InChIKey is ZMWKCTMFTBYFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-6-8-13(9-7-11)10-15(19)18-16-12(2)4-3-5-14(16)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid?
3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 43235606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).