3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid

C16H17NO4 — CID 82321480

IUPAC3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)c2ccco2)cc1C
InChIInChI=1S/C16H17NO4/c1-11-5-6-13(10-12(11)2)17(8-7-15(18)19)16(20)14-4-3-9-21-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyWXBYXENBXQLDBB-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.02
Rot. Bonds5

About 3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid

3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid (PubChem CID 82321480) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid
PubChem CID82321480
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)c2ccco2)cc1C
InChIInChI=1S/C16H17NO4/c1-11-5-6-13(10-12(11)2)17(8-7-15(18)19)16(20)14-4-3-9-21-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyWXBYXENBXQLDBB-UHFFFAOYSA-N
XLogP3.02
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(furan-2-carbonyl)anilino]propanoic acid
CID 28764053
3-(N-acetyl-3,4-dimethylanilino)-N-(furan-2-ylmethyl)propanamide
CID 113124484
3-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]propanoic acid
CID 82324378
3-[[2-[furan-2-carbonyl(methyl)amino]acetyl]amino]propanoic acid
CID 43170664
N-(2-aminoethyl)-N-(4-ethylphenyl)furan-2-carboxamide
CID 28770064
3-(furan-2-carbonylamino)propanoic acid
CID 762504
3-[ethyl-[2-[furan-2-carbonyl(methyl)amino]acetyl]amino]propanoic acid
CID 61008405
2-[3-[benzyl(furan-2-carbonyl)amino]phenyl]acetic acid
CID 42859169
3-(N-acetyl-3,4-dimethylanilino)-N-(2-methylpropyl)propanamide
CID 113124465
N-(2-aminoethyl)-N-(3-fluorophenyl)furan-2-carboxamide
CID 28769132
N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide
CID 42726275
N-[2-(benzenesulfonamido)ethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 42708667

Frequently Asked Questions

What is the IUPAC name of 3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid?
The IUPAC name of 3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid (CID 82321480) is 3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid?
The canonical SMILES for 3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid is Cc1ccc(N(CCC(=O)O)C(=O)c2ccco2)cc1C.
What is the InChIKey of 3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid?
The InChIKey is WXBYXENBXQLDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-5-6-13(10-12(11)2)17(8-7-15(18)19)16(20)14-4-3-9-21-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid?
3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid has a molecular weight of 287.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid is sourced from PubChem (CID 82321480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).