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

C19H18N2O4 — CID 108794325

IUPAC4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid
SMILESCc1cc(C)c2c(CC(=O)NCc3ccc(C(=O)O)cc3)noc2c1
InChIInChI=1S/C19H18N2O4/c1-11-7-12(2)18-15(21-25-16(18)8-11)9-17(22)20-10-13-3-5-14(6-4-13)19(23)24/h3-8H,9-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyGTJUXPZRGXPXRM-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.00
Rot. Bonds5

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

4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 108794325) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid
PubChem CID108794325
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid
SMILESCc1cc(C)c2c(CC(=O)NCc3ccc(C(=O)O)cc3)noc2c1
InChIInChI=1S/C19H18N2O4/c1-11-7-12(2)18-15(21-25-16(18)8-11)9-17(22)20-10-13-3-5-14(6-4-13)19(23)24/h3-8H,9-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyGTJUXPZRGXPXRM-UHFFFAOYSA-N
XLogP3.00
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108794339
2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
CID 108805961
ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108794230
N-[4-(benzylsulfamoyl)phenyl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806054
N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108805971
N-(4-bromo-2-methylphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108805970
methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108806000
N-[(4-chlorophenyl)methyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 22519867
2-(1,2-benzoxazol-3-yl)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 52572922
ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108806024
N-(2,5-dimethoxyphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108794289
2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108794344

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid (CID 108794325) is 4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid is Cc1cc(C)c2c(CC(=O)NCc3ccc(C(=O)O)cc3)noc2c1.
What is the InChIKey of 4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is GTJUXPZRGXPXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-11-7-12(2)18-15(21-25-16(18)8-11)9-17(22)20-10-13-3-5-14(6-4-13)19(23)24/h3-8H,9-10H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108794325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).