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

C17H17NO3 — CID 62388861

IUPAC3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
SMILESCc1cccc(CC(=O)NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H17NO3/c1-12-4-2-5-13(8-12)10-16(19)18-11-14-6-3-7-15(9-14)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyDBVVJJUBJZJOMT-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.55
Rot. Bonds5

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

3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid (PubChem CID 62388861) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
PubChem CID62388861
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
SMILESCc1cccc(CC(=O)NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H17NO3/c1-12-4-2-5-13(8-12)10-16(19)18-11-14-6-3-7-15(9-14)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyDBVVJJUBJZJOMT-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

2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid
CID 115923659
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[2-(3-methylphenyl)acetyl]amino]benzoic acid
CID 17127022
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-[(3-methylphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 33278184
3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid
CID 108745441
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid (CID 62388861) is 3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid is Cc1cccc(CC(=O)NCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid?
The InChIKey is DBVVJJUBJZJOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-4-2-5-13(8-12)10-16(19)18-11-14-6-3-7-15(9-14)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid?
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]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 3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 62388861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).