[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate

C22H23NO6 — CID 7265430

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H23NO6/c1-2-3-15-4-6-16(7-5-15)18(24)9-11-22(26)27-13-21(25)23-17-8-10-19-20(12-17)29-14-28-19/h4-8,10,12H,2-3,9,11,13-14H2,1H3,(H,23,25)
InChIKeyIYVUUUXSVOXETH-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.51
Rot. Bonds9

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate (PubChem CID 7265430) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
PubChem CID7265430
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H23NO6/c1-2-3-15-4-6-16(7-5-15)18(24)9-11-22(26)27-13-21(25)23-17-8-10-19-20(12-17)29-14-28-19/h4-8,10,12H,2-3,9,11,13-14H2,1H3,(H,23,25)
InChIKeyIYVUUUXSVOXETH-UHFFFAOYSA-N
XLogP3.51
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227164
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227096
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227194
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608733
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238287
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9313911
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 28713210

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate (CID 7265430) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate is CCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The InChIKey is IYVUUUXSVOXETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-2-3-15-4-6-16(7-5-15)18(24)9-11-22(26)27-13-21(25)23-17-8-10-19-20(12-17)29-14-28-19/h4-8,10,12H,2-3,9,11,13-14H2,1H3,(H,23,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate has a molecular weight of 397.43 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate is sourced from PubChem (CID 7265430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).