4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid

C14H15NO5 — CID 844983

IUPAC4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)NCc2cc(C(=O)O)oc2C)c(C)o1
InChIInChI=1S/C14H15NO5/c1-7-4-11(9(3)19-7)13(16)15-6-10-5-12(14(17)18)20-8(10)2/h4-5H,6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBKWOSDQVFGPKFT-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.43
Rot. Bonds4

About 4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 844983) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID844983
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)NCc2cc(C(=O)O)oc2C)c(C)o1
InChIInChI=1S/C14H15NO5/c1-7-4-11(9(3)19-7)13(16)15-6-10-5-12(14(17)18)20-8(10)2/h4-5H,6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBKWOSDQVFGPKFT-UHFFFAOYSA-N
XLogP2.43
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyanophenyl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 47161865
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103261487
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 42018071
N-[(2,5-dimethylfuran-3-yl)methyl]-2,4-difluorobenzamide
CID 90536053
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 34906914
4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103263294
2,5-dimethyl-N-prop-2-enylfuran-3-carboxamide
CID 60653753
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
CID 3357704
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 114156102
N-[(2,5-dimethylfuran-3-yl)methyl]-2-(trifluoromethyl)benzamide
CID 90536100
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260846

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid (CID 844983) is 4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid is Cc1cc(C(=O)NCc2cc(C(=O)O)oc2C)c(C)o1.
What is the InChIKey of 4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is BKWOSDQVFGPKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-7-4-11(9(3)19-7)13(16)15-6-10-5-12(14(17)18)20-8(10)2/h4-5H,6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 844983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).