3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid

C12H18N2O4 — CID 103263564

IUPAC3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
SMILESCCN(CC)C(=O)CNCc1ccoc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-14(4-2)10(15)8-13-7-9-5-6-18-11(9)12(16)17/h5-6,13H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyHZADJOCLADOLPS-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.94
Rot. Bonds7

About 3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid

3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 103263564) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
PubChem CID103263564
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
SMILESCCN(CC)C(=O)CNCc1ccoc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-14(4-2)10(15)8-13-7-9-5-6-18-11(9)12(16)17/h5-6,13H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyHZADJOCLADOLPS-UHFFFAOYSA-N
XLogP0.94
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]methyl]furan-2-carboxylate
CID 104928237
3-[(hexylamino)methyl]furan-2-carboxylic acid
CID 103251780
3-[[[2-(ethoxymethyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 103240283
3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid
CID 103241515
2-(benzylamino)-N,N-diethylacetamide
CID 10857021
N,N-diethyl-2-[(2-methylphenyl)methylamino]acetamide
CID 60695385
3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid
CID 103238182
3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103263574
N,N-diethyl-2-[(2-fluorophenyl)methylamino]acetamide
CID 28582548
3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid
CID 103251997
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103265333
3-[[2-(methanesulfonamido)ethylamino]methyl]furan-2-carboxylic acid
CID 103238998

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid (CID 103263564) is 3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid is CCN(CC)C(=O)CNCc1ccoc1C(=O)O.
What is the InChIKey of 3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is HZADJOCLADOLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-14(4-2)10(15)8-13-7-9-5-6-18-11(9)12(16)17/h5-6,13H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid?
3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103263564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).