5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid

C18H21NO5 — CID 119226434

IUPAC5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1ccc(OCCC(=O)NCc2cc(C(=O)O)c(C)o2)c(C)c1
InChIInChI=1S/C18H21NO5/c1-11-4-5-16(12(2)8-11)23-7-6-17(20)19-10-14-9-15(18(21)22)13(3)24-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyMJEWJYBXRXQHIO-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.99
Rot. Bonds7

About 5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226434) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226434
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1ccc(OCCC(=O)NCc2cc(C(=O)O)c(C)o2)c(C)c1
InChIInChI=1S/C18H21NO5/c1-11-4-5-16(12(2)8-11)23-7-6-17(20)19-10-14-9-15(18(21)22)13(3)24-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyMJEWJYBXRXQHIO-UHFFFAOYSA-N
XLogP2.99
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[2-(2-methoxy-5-methylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226452
2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
CID 119226205
2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226401
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[(2-methoxy-5-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103233707
5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687190
5-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226813
5-[(4-methoxypentanoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113382102
5-[[[2-(3-methoxy-4-methylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226664
5-[[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687185
5-[(2,5-dimethylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477171
3-(2,4-dimethylphenoxy)-N-(2-ethyl-2-hydroxybutyl)propanamide
CID 65113922

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226434) is 5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1ccc(OCCC(=O)NCc2cc(C(=O)O)c(C)o2)c(C)c1.
What is the InChIKey of 5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is MJEWJYBXRXQHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11-4-5-16(12(2)8-11)23-7-6-17(20)19-10-14-9-15(18(21)22)13(3)24-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).