4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid

C14H22N2O4 — CID 103263294

IUPAC4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCCN(CC)C(=O)CCNCc1cc(C(=O)O)oc1C
InChIInChI=1S/C14H22N2O4/c1-4-16(5-2)13(17)6-7-15-9-11-8-12(14(18)19)20-10(11)3/h8,15H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyAEGVCNZPWIJSFY-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.63
Rot. Bonds8

About 4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103263294) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103263294
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCCN(CC)C(=O)CCNCc1cc(C(=O)O)oc1C
InChIInChI=1S/C14H22N2O4/c1-4-16(5-2)13(17)6-7-15-9-11-8-12(14(18)19)20-10(11)3/h8,15H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyAEGVCNZPWIJSFY-UHFFFAOYSA-N
XLogP1.63
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103230112
N,N-diethyl-3-[(2,4,5-trimethylphenyl)methylamino]propanamide
CID 60925508
4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
3-[(3,4-dimethylphenyl)methylamino]-N,N-diethylpropanamide
CID 54935720
3-[(2,5-dimethylphenyl)methylamino]-N,N-diethylpropanamide
CID 60960943
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
CID 103266503
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid
CID 114139246
N,N-diethyl-3-[(3-methylphenyl)methylamino]propanamide
CID 54934589
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 60925597
4-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106238468
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid (CID 103263294) is 4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid is CCN(CC)C(=O)CCNCc1cc(C(=O)O)oc1C.
What is the InChIKey of 4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is AEGVCNZPWIJSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-16(5-2)13(17)6-7-15-9-11-8-12(14(18)19)20-10(11)3/h8,15H,4-7,9H2,1-3H3,(H,18,19).
What are the key properties of 4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103263294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).