4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid

C17H20N2O4 — CID 4095700

IUPAC4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESCc1ccc(C)c(NC(=O)CC(NCc2ccco2)C(=O)O)c1
InChIInChI=1S/C17H20N2O4/c1-11-5-6-12(2)14(8-11)19-16(20)9-15(17(21)22)18-10-13-4-3-7-23-13/h3-8,15,18H,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDQRKPBKMOORANT-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.47
Rot. Bonds7

About 4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid

4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid (PubChem CID 4095700) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
PubChem CID4095700
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESCc1ccc(C)c(NC(=O)CC(NCc2ccco2)C(=O)O)c1
InChIInChI=1S/C17H20N2O4/c1-11-5-6-12(2)14(8-11)19-16(20)9-15(17(21)22)18-10-13-4-3-7-23-13/h3-8,15,18H,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDQRKPBKMOORANT-UHFFFAOYSA-N
XLogP2.47
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 51402578
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid
CID 18858543
(2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 1297837
N-(2,5-dimethylphenyl)-2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]propanamide
CID 42897193
N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide
CID 78627476
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
CID 683517
2-(furan-2-ylmethylamino)-2-(3-methylphenyl)acetic acid
CID 84750176
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
1-(2,5-dimethylphenyl)-3-(furan-2-yl)urea
CID 108868559
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(furan-2-ylmethyl)propanamide
CID 84566538
3-amino-N-(2,5-dimethylphenyl)butanamide
CID 60835673

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid (CID 4095700) is 4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid is Cc1ccc(C)c(NC(=O)CC(NCc2ccco2)C(=O)O)c1.
What is the InChIKey of 4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The InChIKey is DQRKPBKMOORANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-5-6-12(2)14(8-11)19-16(20)9-15(17(21)22)18-10-13-4-3-7-23-13/h3-8,15,18H,9-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid?
4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 4095700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).