[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate

C22H24N2O6 — CID 7256866

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C22H24N2O6/c1-3-4-9-23-17-8-6-5-7-15(17)22(27)28-12-21(26)24-18-11-20-19(29-13-30-20)10-16(18)14(2)25/h5-8,10-11,23H,3-4,9,12-13H2,1-2H3,(H,24,26)
InChIKeyOEPNEWJPDFDDFY-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.63
Rot. Bonds9

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate (PubChem CID 7256866) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
PubChem CID7256866
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C22H24N2O6/c1-3-4-9-23-17-8-6-5-7-15(17)22(27)28-12-21(26)24-18-11-20-19(29-13-30-20)10-16(18)14(2)25/h5-8,10-11,23H,3-4,9,12-13H2,1-2H3,(H,24,26)
InChIKeyOEPNEWJPDFDDFY-UHFFFAOYSA-N
XLogP3.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
[2-(methylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150142
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549923
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234172
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418988
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 56502722
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7224284
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 31189356
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 43032765

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate (CID 7256866) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate is CCCCNc1ccccc1C(=O)OCC(=O)Nc1cc2c(cc1C(C)=O)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
The InChIKey is OEPNEWJPDFDDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-3-4-9-23-17-8-6-5-7-15(17)22(27)28-12-21(26)24-18-11-20-19(29-13-30-20)10-16(18)14(2)25/h5-8,10-11,23H,3-4,9,12-13H2,1-2H3,(H,24,26).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate has a molecular weight of 412.44 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate is sourced from PubChem (CID 7256866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).