5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C14H21NO5 — CID 119222513

IUPAC5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCOCCCC(=O)N(C)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H21NO5/c1-4-19-7-5-6-13(16)15(3)9-11-8-12(14(17)18)10(2)20-11/h8H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyLNSSSPBDUFIDNV-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.06
Rot. Bonds8

About 5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222513) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222513
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCOCCCC(=O)N(C)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H21NO5/c1-4-19-7-5-6-13(16)15(3)9-11-8-12(14(17)18)10(2)20-11/h8H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyLNSSSPBDUFIDNV-UHFFFAOYSA-N
XLogP2.06
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(2-methoxyethoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222528
2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222646
2-methyl-5-[[methyl(3-propan-2-yloxypropanoyl)amino]methyl]furan-3-carboxylic acid
CID 119221935
2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221788
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222238
5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222584
5-[[[2-(butanoylamino)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222497
5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222783
2-methyl-5-[[methyl-[3-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]methyl]furan-3-carboxylic acid
CID 125151720
5-[[3-(4-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222140
5-[[(2-cyclopentyloxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221920

Frequently Asked Questions

What is the IUPAC name of 5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222513) is 5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is CCOCCCC(=O)N(C)Cc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is LNSSSPBDUFIDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-4-19-7-5-6-13(16)15(3)9-11-8-12(14(17)18)10(2)20-11/h8H,4-7,9H2,1-3H3,(H,17,18).
What are the key properties of 5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 283.32 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).