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

C17H25NO4 — CID 119222584

IUPAC5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCC2CCCCC2)cc1C(=O)O
InChIInChI=1S/C17H25NO4/c1-12-15(17(20)21)10-14(22-12)11-18(2)16(19)9-8-13-6-4-3-5-7-13/h10,13H,3-9,11H2,1-2H3,(H,20,21)
InChIKeyAISWQINXCMLTSM-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.61
Rot. Bonds6

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

5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222584) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222584
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCC2CCCCC2)cc1C(=O)O
InChIInChI=1S/C17H25NO4/c1-12-15(17(20)21)10-14(22-12)11-18(2)16(19)9-8-13-6-4-3-5-7-13/h10,13H,3-9,11H2,1-2H3,(H,20,21)
InChIKeyAISWQINXCMLTSM-UHFFFAOYSA-N
XLogP3.61
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222584) is 5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)CCC2CCCCC2)cc1C(=O)O.
What is the InChIKey of 5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is AISWQINXCMLTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12-15(17(20)21)10-14(22-12)11-18(2)16(19)9-8-13-6-4-3-5-7-13/h10,13H,3-9,11H2,1-2H3,(H,20,21).
What are the key properties of 5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).