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

C18H19NO3 — CID 166815657

IUPAC4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESCc1ccc(CN(C)C(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H19NO3/c1-13-3-5-15(6-4-13)12-19(2)17(20)11-14-7-9-16(10-8-14)18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyWVDIOSHCZPKDBY-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.89
Rot. Bonds5

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

4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 166815657) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
PubChem CID166815657
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESCc1ccc(CN(C)C(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H19NO3/c1-13-3-5-15(6-4-13)12-19(2)17(20)11-14-7-9-16(10-8-14)18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyWVDIOSHCZPKDBY-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-phenyl-N-[(4-phenylphenyl)methyl]acetamide
CID 55580695
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
CID 119226099
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
2-(3-hydroxyphenyl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 61399859
4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid
CID 79139693
N,N-dimethyl-2-(4-methylphenyl)acetamide
CID 4048798
N-benzyl-N-methyl-2-(4-sulfanylphenyl)acetamide
CID 107020688
acetic acid;4-methylbenzoic acid
CID 68925030
4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid
CID 119225886

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (CID 166815657) is 4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is Cc1ccc(CN(C)C(=O)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is WVDIOSHCZPKDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-3-5-15(6-4-13)12-19(2)17(20)11-14-7-9-16(10-8-14)18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 166815657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).