3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid

C18H19NO4 — CID 40910613

IUPAC3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
SMILESCc1ccc(OCC(=O)Nc2cccc(C(=O)O)c2C)cc1C
InChIInChI=1S/C18H19NO4/c1-11-7-8-14(9-12(11)2)23-10-17(20)19-16-6-4-5-15(13(16)3)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyTUJZDAPWJVJSQE-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.33
Rot. Bonds5

About 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid

3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid (PubChem CID 40910613) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
PubChem CID40910613
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
SMILESCc1ccc(OCC(=O)Nc2cccc(C(=O)O)c2C)cc1C
InChIInChI=1S/C18H19NO4/c1-11-7-8-14(9-12(11)2)23-10-17(20)19-16-6-4-5-15(13(16)3)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyTUJZDAPWJVJSQE-UHFFFAOYSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid
CID 4507708
N-(3-acetamido-2-methylphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 134019332
2-(3,4-dimethylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2991740
4-carboxy-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenolate
CID 54716594
3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
CID 893469
2-(3,4-dimethylphenoxy)-N-(2-phenoxyphenyl)acetamide
CID 21368284
2-(3,4-dimethylphenoxy)-N-(2-methylsulfonylphenyl)acetamide
CID 9137896
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 33297727
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylbenzamide
CID 4946012
3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid
CID 61327665
2-(3,4-dimethylphenoxy)-N-(2-phenylmethoxyphenyl)acetamide
CID 17093514
methyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-methylbenzoate
CID 9349582

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid (CID 40910613) is 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid is Cc1ccc(OCC(=O)Nc2cccc(C(=O)O)c2C)cc1C.
What is the InChIKey of 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid?
The InChIKey is TUJZDAPWJVJSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-7-8-14(9-12(11)2)23-10-17(20)19-16-6-4-5-15(13(16)3)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid?
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 40910613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).