5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C20H23NO5 — CID 120686984

IUPAC5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)c1
InChIInChI=1S/C20H23NO5/c1-12-5-6-13(2)16(9-12)18(22)7-8-19(23)21(4)11-15-10-17(20(24)25)14(3)26-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,24,25)
InChIKeyIJZHTVNYMFVDDE-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.52
Rot. Bonds7

About 5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 120686984) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID120686984
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)c1
InChIInChI=1S/C20H23NO5/c1-12-5-6-13(2)16(9-12)18(22)7-8-19(23)21(4)11-15-10-17(20(24)25)14(3)26-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,24,25)
InChIKeyIJZHTVNYMFVDDE-UHFFFAOYSA-N
XLogP3.52
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221788
2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222238
2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 120686998
2-methyl-5-[[methyl(3-propan-2-yloxypropanoyl)amino]methyl]furan-3-carboxylic acid
CID 119221935
5-[[3-(2-methoxyethoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222528
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
5-[[3-(4-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222140
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222646
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222783
2-methyl-5-[[methyl-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoyl]amino]methyl]furan-3-carboxylic acid
CID 125132347

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 120686984) is 5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1ccc(C)c(C(=O)CCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)c1.
What is the InChIKey of 5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is IJZHTVNYMFVDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-12-5-6-13(2)16(9-12)18(22)7-8-19(23)21(4)11-15-10-17(20(24)25)14(3)26-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,24,25).
What are the key properties of 5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 120686984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).