ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate

C21H24N2O6 — CID 9087779

IUPACethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H24N2O6/c1-4-29-20(25)11-10-19(24)22-15-12-18(28-3)16(13-17(15)27-2)23-21(26)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyAAQJEOLLNDGKQH-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.24
Rot. Bonds9

About ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate

ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate (PubChem CID 9087779) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate
PubChem CID9087779
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Nameethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H24N2O6/c1-4-29-20(25)11-10-19(24)22-15-12-18(28-3)16(13-17(15)27-2)23-21(26)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyAAQJEOLLNDGKQH-UHFFFAOYSA-N
XLogP3.24
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
N-[4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 26877905
N-(4-benzamido-2,5-dimethoxyphenyl)-N'-(1-phenylethyl)butanediamide
CID 4203137
ethyl 4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoate
CID 28538834
N-[4-(3-aminopropanoylamino)-2,5-diethoxyphenyl]benzamide;hydrochloride
CID 119265923
N-[4-[4-(2,3-dimethylphenoxy)butanoylamino]-2,5-dimethoxyphenyl]benzamide
CID 19191042
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)propanoylamino]phenyl]benzamide
CID 24570959
N-[4-[[2-(4-ethoxyphenoxy)acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 19180542
N-[4-(3,3-dimethylbutanoylamino)-2,5-dimethoxyphenyl]benzamide
CID 40521638
N'-(4-benzamido-2,5-dimethoxyphenyl)-N-benzylpentanediamide
CID 3274754
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
N-[2,5-dimethoxy-4-[3-(3-methylphenoxy)propanoylamino]phenyl]benzamide
CID 2604010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate (CID 9087779) is ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC.
What is the InChIKey of ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate?
The InChIKey is AAQJEOLLNDGKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-4-29-20(25)11-10-19(24)22-15-12-18(28-3)16(13-17(15)27-2)23-21(26)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,22,24)(H,23,26).
What are the key properties of ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate?
ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate has a molecular weight of 400.43 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 9087779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).