4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid

C20H24N2O3 — CID 122029834

IUPAC4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid
SMILESCc1ccc(NC(=O)C(C)(C)C)cc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H24N2O3/c1-13-5-10-16(22-19(25)20(2,3)4)11-17(13)21-12-14-6-8-15(9-7-14)18(23)24/h5-11,21H,12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyAFYOJDQALWSFCX-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.29
Rot. Bonds5

About 4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid

4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid (PubChem CID 122029834) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid
PubChem CID122029834
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid
SMILESCc1ccc(NC(=O)C(C)(C)C)cc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H24N2O3/c1-13-5-10-16(22-19(25)20(2,3)4)11-17(13)21-12-14-6-8-15(9-7-14)18(23)24/h5-11,21H,12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyAFYOJDQALWSFCX-UHFFFAOYSA-N
XLogP4.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid with MolForge

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Related Compounds

N-[5-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylphenyl]-2,2-dimethylpropanamide
CID 110006658
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
N-[3-[(3,4-dimethylphenyl)methylamino]-4-methylphenyl]acetamide
CID 43789839
N-[4-[[4-[[4-(2,2-dimethylpropanoylamino)anilino]methyl]phenyl]methylamino]phenyl]-2,2-dimethylpropanamide
CID 155301754
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
N-[3-[[2-(4-aminophenyl)acetyl]amino]-4-methylphenyl]-2,2-dimethylpropanamide;hydrochloride
CID 119780709
3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 2995268
N-[3-[(3-bromo-4-methylphenyl)methylamino]-4-methylphenyl]acetamide
CID 115876077
2,2-dimethyl-N-[2-methyl-5-[[2-(methylamino)acetyl]amino]phenyl]propanamide
CID 119780770
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
N-[3-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-4-methylphenyl]-2,2-dimethylpropanamide
CID 75385394

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid?
The IUPAC name of 4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid (CID 122029834) is 4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid is Cc1ccc(NC(=O)C(C)(C)C)cc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid?
The InChIKey is AFYOJDQALWSFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-13-5-10-16(22-19(25)20(2,3)4)11-17(13)21-12-14-6-8-15(9-7-14)18(23)24/h5-11,21H,12H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of 4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid?
4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid is sourced from PubChem (CID 122029834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).