3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid

C27H32N2O4 — CID 22708195

IUPAC3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(NC(=O)CN(Cc2ccc(CC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1
InChIInChI=1S/C27H32N2O4/c1-19-7-12-24(20(2)14-19)28-25(30)18-29(17-23-6-5-13-33-23)16-22-10-8-21(9-11-22)15-27(3,4)26(31)32/h5-14H,15-18H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyJIRUFMXQSYUTLE-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.19
Rot. Bonds10

About 3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid

3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 22708195) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID22708195
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(NC(=O)CN(Cc2ccc(CC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1
InChIInChI=1S/C27H32N2O4/c1-19-7-12-24(20(2)14-19)28-25(30)18-29(17-23-6-5-13-33-23)16-22-10-8-21(9-11-22)15-27(3,4)26(31)32/h5-14H,15-18H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyJIRUFMXQSYUTLE-UHFFFAOYSA-N
XLogP5.19
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate
CID 22708239
2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 46890332
tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
CID 22708160
2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 22708290
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 5008084
N-(4-chloro-2-methylphenyl)-2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 78821266
2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid
CID 39424492
2-[benzyl(cyclobutylmethyl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 60585170
2-(diethylamino)-N-(2,4-dimethylphenyl)acetamide
CID 28447
2-[benzyl(furan-2-ylmethyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 55354188
(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 51402578
N-(5-amino-2-methylphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 43526619

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid (CID 22708195) is 3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid is Cc1ccc(NC(=O)CN(Cc2ccc(CC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1.
What is the InChIKey of 3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is JIRUFMXQSYUTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-19-7-12-24(20(2)14-19)28-25(30)18-29(17-23-6-5-13-33-23)16-22-10-8-21(9-11-22)15-27(3,4)26(31)32/h5-14H,15-18H2,1-4H3,(H,28,30)(H,31,32).
What are the key properties of 3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 448.56 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 22708195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).