4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid

C17H17NO3 — CID 53227797

IUPAC4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C17H17NO3/c1-11-10-14(17(20)21)8-9-15(11)12-4-6-13(7-5-12)16(19)18(2)3/h4-10H,1-3H3,(H,20,21)
InChIKeyGJTTYHWVMOJCBK-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.06
Rot. Bonds3

About 4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid

4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid (PubChem CID 53227797) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid
PubChem CID53227797
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C17H17NO3/c1-11-10-14(17(20)21)8-9-15(11)12-4-6-13(7-5-12)16(19)18(2)3/h4-10H,1-3H3,(H,20,21)
InChIKeyGJTTYHWVMOJCBK-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-acetylphenyl)-3-methylbenzoic acid
CID 53226031
4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
4-(4-chloro-3-methylphenyl)-3-methylbenzoic acid
CID 53226764
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride
CID 154903879
5-(dimethylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 70359048
4-hydroxy-N,N,3-trimethylbenzamide
CID 59263635
4-tert-butyl-N,N,3-trimethylbenzamide
CID 118473510
4-(4-hydroxyphenyl)-N,N-dimethylbenzamide
CID 53218656
N-cyclopentyl-4-(2,4-dimethylphenyl)-N-methylbenzamide
CID 129191408

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid (CID 53227797) is 4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid?
The InChIKey is GJTTYHWVMOJCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-10-14(17(20)21)8-9-15(11)12-4-6-13(7-5-12)16(19)18(2)3/h4-10H,1-3H3,(H,20,21).
What are the key properties of 4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid?
4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 53227797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).