4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid

C17H17NO3 — CID 103925447

IUPAC4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
SMILESCc1cccc(C)c1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17NO3/c1-11-4-3-5-12(2)15(11)16(19)18-10-13-6-8-14(9-7-13)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZHHQRAXMMCMYQI-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.93
Rot. Bonds4

About 4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid

4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid (PubChem CID 103925447) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
PubChem CID103925447
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
SMILESCc1cccc(C)c1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17NO3/c1-11-4-3-5-12(2)15(11)16(19)18-10-13-6-8-14(9-7-13)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZHHQRAXMMCMYQI-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(3-methylpyridine-2-carbonyl)amino]methyl]benzoic acid
CID 62341325
4-(benzamidomethyl)benzoic acid
CID 10879683
2-amino-6-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 16782894
N-[(3-hydroxyphenyl)methyl]-2,6-dimethylbenzamide
CID 103769243
2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-6-methylbenzamide
CID 107229451
2-amino-N-[(4-bromophenyl)methyl]-6-methylbenzamide
CID 16781523
2,6-dimethyl-N-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]benzamide
CID 172754619
4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 163760770
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(2,3-difluorobenzoyl)amino]methyl]benzoic acid
CID 62648639
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
4-[[(2-benzylbenzoyl)amino]methyl]benzoic acid
CID 45426449

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid (CID 103925447) is 4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid is Cc1cccc(C)c1C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid?
The InChIKey is ZHHQRAXMMCMYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-4-3-5-12(2)15(11)16(19)18-10-13-6-8-14(9-7-13)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid?
4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 103925447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).