2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid

C11H16N2O4 — CID 103245932

IUPAC2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
SMILESCNC(=O)CCNCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C11H16N2O4/c1-7-9(11(15)16)5-8(17-7)6-13-4-3-10(14)12-2/h5,13H,3-4,6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyFTOVOLREXUJTJR-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.51
Rot. Bonds6

About 2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 103245932) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
PubChem CID103245932
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
SMILESCNC(=O)CCNCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C11H16N2O4/c1-7-9(11(15)16)5-8(17-7)6-13-4-3-10(14)12-2/h5,13H,3-4,6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyFTOVOLREXUJTJR-UHFFFAOYSA-N
XLogP0.51
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.51
H-Bond Donors ≤ 53
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-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
2-methyl-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-3-carboxylic acid
CID 103263206
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
CID 103250015
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 114139340
2-methyl-5-[(methylsulfamoylamino)methyl]furan-3-carboxylic acid
CID 114805755
5-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226813
2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid
CID 61465569
2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid
CID 103265710

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid (CID 103245932) is 2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid is CNC(=O)CCNCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is FTOVOLREXUJTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7-9(11(15)16)5-8(17-7)6-13-4-3-10(14)12-2/h5,13H,3-4,6H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103245932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).