3-[methyl(2-phenylethyl)carbamoyl]benzoic acid

C17H17NO3 — CID 65487165

IUPAC3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
SMILESCN(CCc1ccccc1)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO3/c1-18(11-10-13-6-3-2-4-7-13)16(19)14-8-5-9-15(12-14)17(20)21/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyWBPIGJDRVBNEJO-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.70
Rot. Bonds5

About 3-[methyl(2-phenylethyl)carbamoyl]benzoic acid

3-[methyl(2-phenylethyl)carbamoyl]benzoic acid (PubChem CID 65487165) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[methyl(2-phenylethyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
PubChem CID65487165
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
SMILESCN(CCc1ccccc1)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO3/c1-18(11-10-13-6-3-2-4-7-13)16(19)14-8-5-9-15(12-14)17(20)21/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyWBPIGJDRVBNEJO-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
CID 167729941
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-N-methyl-1-N-(2-phenylethyl)-3-N-(2-pyridin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109055260
2-[3-[methyl(2-phenylethyl)carbamoyl]phenyl]pentanoic acid
CID 141080062
3-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid
CID 43452633
3-[2-hydroxypropyl(methyl)carbamoyl]benzoic acid
CID 62338581
4-amino-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide
CID 62680430
3-N-ethyl-1-N-methyl-3-N-phenyl-1-N-(2-pyridin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109055548
3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid
CID 167721005
3-N-(2-aminoethyl)-1-N-(2,2-dimethylpropyl)-1-N-methyl-3-N-(2-phenylethyl)benzene-1,3-dicarboxamide;hydrochloride
CID 120886411
3-amino-N-methyl-N-(4-phenylbutyl)benzamide;hydrochloride
CID 119733712

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-phenylethyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[methyl(2-phenylethyl)carbamoyl]benzoic acid (CID 65487165) is 3-[methyl(2-phenylethyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[methyl(2-phenylethyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[methyl(2-phenylethyl)carbamoyl]benzoic acid is CN(CCc1ccccc1)C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[methyl(2-phenylethyl)carbamoyl]benzoic acid?
The InChIKey is WBPIGJDRVBNEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-18(11-10-13-6-3-2-4-7-13)16(19)14-8-5-9-15(12-14)17(20)21/h2-9,12H,10-11H2,1H3,(H,20,21).
What are the key properties of 3-[methyl(2-phenylethyl)carbamoyl]benzoic acid?
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-phenylethyl)carbamoyl]benzoic acid is sourced from PubChem (CID 65487165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).