5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid

C17H19NO4 — CID 120687190

IUPAC5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1cccc(C)c1CC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C17H19NO4/c1-10-5-4-6-11(2)14(10)8-16(19)18-9-13-7-15(17(20)21)12(3)22-13/h4-7H,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyGEHVSYFXMWKDGS-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.76
Rot. Bonds5

About 5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 120687190) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID120687190
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1cccc(C)c1CC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C17H19NO4/c1-10-5-4-6-11(2)14(10)8-16(19)18-9-13-7-15(17(20)21)12(3)22-13/h4-7H,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyGEHVSYFXMWKDGS-UHFFFAOYSA-N
XLogP2.76
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226401
5-[[[2-(4-fluorophenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023784
5-[[[2-(3-methoxy-4-methylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226664
2-methyl-5-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119226411
5-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 71915529
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[[[2-(2-methoxy-5-methylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226452
5-[[(2-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61025078
5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226434
5-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024303
5-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226813
2-methyl-5-[[[2-(2-phenoxyethoxy)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119226219

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 120687190) is 5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1cccc(C)c1CC(=O)NCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is GEHVSYFXMWKDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-10-5-4-6-11(2)14(10)8-16(19)18-9-13-7-15(17(20)21)12(3)22-13/h4-7H,8-9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 120687190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).