3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid

C19H18N2O4 — CID 108804310

IUPAC3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid
SMILESCc1cc2onc(CC(=O)Nc3cc(C(=O)O)ccc3C)c2cc1C
InChIInChI=1S/C19H18N2O4/c1-10-4-5-13(19(23)24)8-15(10)20-18(22)9-16-14-6-11(2)12(3)7-17(14)25-21-16/h4-8H,9H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyDKPIWNRVUDGEJN-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.63
Rot. Bonds4

About 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid

3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid (PubChem CID 108804310) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid
PubChem CID108804310
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid
SMILESCc1cc2onc(CC(=O)Nc3cc(C(=O)O)ccc3C)c2cc1C
InChIInChI=1S/C19H18N2O4/c1-10-4-5-13(19(23)24)8-15(10)20-18(22)9-16-14-6-11(2)12(3)7-17(14)25-21-16/h4-8H,9H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyDKPIWNRVUDGEJN-UHFFFAOYSA-N
XLogP3.63
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108804334
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(2,6-dimethylphenyl)acetamide
CID 108792145
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(6-methyl-2-pyridinyl)acetamide
CID 108804393
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(2-morpholin-4-ylphenyl)acetamide
CID 108792078
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108791948
2-(5-methyl-1,2-benzoxazol-3-yl)-N-(2-methylphenyl)acetamide
CID 22519860
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
CID 108804264
4-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzoic acid
CID 45428834
N-[2-(dimethylamino)ethyl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108792103
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(4-propan-2-yloxyphenyl)acetamide
CID 108804388
N-(4-cyano-1-methylpyrazol-5-yl)-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108737075

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid (CID 108804310) is 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid is Cc1cc2onc(CC(=O)Nc3cc(C(=O)O)ccc3C)c2cc1C.
What is the InChIKey of 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid?
The InChIKey is DKPIWNRVUDGEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-10-4-5-13(19(23)24)8-15(10)20-18(22)9-16-14-6-11(2)12(3)7-17(14)25-21-16/h4-8H,9H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid?
3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 108804310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).