3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid

C13H20N2O4 — CID 61451391

IUPAC3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid
SMILESCCCNC(=O)CN(C)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H20N2O4/c1-4-5-14-11(16)8-15(3)7-10-6-9(2)12(19-10)13(17)18/h6H,4-5,7-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyTZURGBHILODEGP-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.24
Rot. Bonds7

About 3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid

3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 61451391) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid
PubChem CID61451391
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid
SMILESCCCNC(=O)CN(C)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H20N2O4/c1-4-5-14-11(16)8-15(3)7-10-6-9(2)12(19-10)13(17)18/h6H,4-5,7-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyTZURGBHILODEGP-UHFFFAOYSA-N
XLogP1.24
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 79387056
5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 43621043
3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 43621110
2-[methyl-[(2-methylphenyl)methyl]amino]-N-propylacetamide
CID 47006716
5-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 105415399
3-methyl-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]furan-2-carboxylic acid
CID 63236410
4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid
CID 107452224
5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 61377893
2-[[2-(3,5-dimethylanilino)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302865
2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-N-propylacetamide
CID 24648763
N-(2-aminoethyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetamide
CID 61208466
2-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-N-propylacetamide
CID 40717922

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid (CID 61451391) is 3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid is CCCNC(=O)CN(C)Cc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is TZURGBHILODEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-5-14-11(16)8-15(3)7-10-6-9(2)12(19-10)13(17)18/h6H,4-5,7-8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid?
3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 61451391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).