3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid

C17H17NO3 — CID 68605911

IUPAC3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C17H17NO3/c1-12-9-14(11-15(10-12)17(20)21)16(19)18-8-7-13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeySZPODWFPGNGQBB-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.67
Rot. Bonds5

About 3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid

3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid (PubChem CID 68605911) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid
PubChem CID68605911
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C17H17NO3/c1-12-9-14(11-15(10-12)17(20)21)16(19)18-8-7-13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeySZPODWFPGNGQBB-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3,5-dibromo-N-(2-phenylethyl)benzamide
CID 107980021
3-N-benzyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109054092
3-N-benzyl-1-N,5-dimethylbenzene-1,3-dicarboxamide
CID 143752516
3-N-(2-methylphenyl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055274
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
3,5-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2683013
5-N-(3-methylphenyl)-3-N-(2-phenylethyl)pyridine-3,5-dicarboxamide
CID 109106204
3-bromo-N-[2-(3-fluorophenyl)ethyl]-5-methylbenzamide
CID 104851939
3-[2-[(4-methoxy-3,5-dimethylbenzoyl)amino]ethyl]benzoic acid
CID 120689485
1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205285

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid?
The IUPAC name of 3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid (CID 68605911) is 3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid?
The canonical SMILES for 3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid is Cc1cc(C(=O)O)cc(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid?
The InChIKey is SZPODWFPGNGQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-9-14(11-15(10-12)17(20)21)16(19)18-8-7-13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid?
3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid is sourced from PubChem (CID 68605911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).