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

C16H25NO4 — CID 119221827

IUPAC5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CC(C)CC(C)C)cc1C(=O)O
InChIInChI=1S/C16H25NO4/c1-10(2)6-11(3)7-15(18)17(5)9-13-8-14(16(19)20)12(4)21-13/h8,10-11H,6-7,9H2,1-5H3,(H,19,20)
InChIKeySPRKYORMHFQHIY-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.32
Rot. Bonds7

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

5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119221827) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119221827
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CC(C)CC(C)C)cc1C(=O)O
InChIInChI=1S/C16H25NO4/c1-10(2)6-11(3)7-15(18)17(5)9-13-8-14(16(19)20)12(4)21-13/h8,10-11H,6-7,9H2,1-5H3,(H,19,20)
InChIKeySPRKYORMHFQHIY-UHFFFAOYSA-N
XLogP3.32
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[[methyl(3-propan-2-yloxypropanoyl)amino]methyl]furan-3-carboxylic acid
CID 119221935
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
5-[[2,3-dimethylbutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222286
2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 43477425
2-methyl-5-[[methyl-[3-[4-(trifluoromethyl)phenyl]butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222812
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 43570316
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222513
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
5-[[3-(2-methoxyethoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222528
5-[[(2-cyclopentyloxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221920
2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 54999877

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119221827) is 5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)CC(C)CC(C)C)cc1C(=O)O.
What is the InChIKey of 5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is SPRKYORMHFQHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-10(2)6-11(3)7-15(18)17(5)9-13-8-14(16(19)20)12(4)21-13/h8,10-11H,6-7,9H2,1-5H3,(H,19,20).
What are the key properties of 5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119221827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).