2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid

C17H17NO3 — CID 115923659

IUPAC2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid
SMILESCc1cccc(CNC(=O)Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H17NO3/c1-12-5-4-6-13(9-12)11-18-16(19)10-14-7-2-3-8-15(14)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyYCWRHOHQBWWGDV-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.55
Rot. Bonds5

About 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid

2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid (PubChem CID 115923659) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid
PubChem CID115923659
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid
SMILESCc1cccc(CNC(=O)Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H17NO3/c1-12-5-4-6-13(9-12)11-18-16(19)10-14-7-2-3-8-15(14)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyYCWRHOHQBWWGDV-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
2-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 38240797
2-methyl-N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 112992155
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
2-fluoro-N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 38294563
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
2,3-dihydroxy-N-[(3-methylphenyl)methyl]benzamide
CID 114343999
N-[(3-methylphenyl)methyl]-2-(1H-pyrrol-3-yl)acetamide
CID 110769107
N-[(3-methylphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 33278184
ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid (CID 115923659) is 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid is Cc1cccc(CNC(=O)Cc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is YCWRHOHQBWWGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-5-4-6-13(9-12)11-18-16(19)10-14-7-2-3-8-15(14)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid?
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 115923659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).