2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid

C17H17NO3 — CID 28798661

IUPAC2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
SMILESCc1ccc(CN(C)C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H17NO3/c1-12-7-9-13(10-8-12)11-18(2)16(19)14-5-3-4-6-15(14)17(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyVODKDANMFFYHJM-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.97
Rot. Bonds4

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

2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid (PubChem CID 28798661) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
PubChem CID28798661
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
SMILESCc1ccc(CN(C)C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H17NO3/c1-12-7-9-13(10-8-12)11-18(2)16(19)14-5-3-4-6-15(14)17(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyVODKDANMFFYHJM-UHFFFAOYSA-N
XLogP2.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl-methylcarbamoyl]benzoic acid
CID 43399775
2-bromo-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 28799501
2-[(3-hydroxyphenyl)methyl-methylcarbamoyl]benzoic acid
CID 60951116
2-amino-N,3-dimethyl-N-[(4-methylphenyl)methyl]benzamide
CID 28798437
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 43473283
N-[(4-chlorophenyl)methyl]-N,2-dimethylbenzamide
CID 43908097
2-[(2-chlorophenyl)methyl-methylcarbamoyl]benzoic acid
CID 43399794
2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid
CID 60953427
phthalic acid;toluene
CID 174855044
N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-methylbenzamide
CID 4937254
N-methyl-2-methylsulfonyl-N-[(4-phenylphenyl)methyl]benzamide
CID 134004869
4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid
CID 167984259

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid (CID 28798661) is 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid is Cc1ccc(CN(C)C(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid?
The InChIKey is VODKDANMFFYHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-7-9-13(10-8-12)11-18(2)16(19)14-5-3-4-6-15(14)17(20)21/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid?
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid is sourced from PubChem (CID 28798661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).