[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate

C21H23NO6 — CID 2605671

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23NO6/c1-2-3-4-11-25-17-8-5-15(6-9-17)21(24)26-13-20(23)22-16-7-10-18-19(12-16)28-14-27-18/h5-10,12H,2-4,11,13-14H2,1H3,(H,22,23)
InChIKeyYYEUKDSZSDVGGX-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.78
Rot. Bonds9

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate (PubChem CID 2605671) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
PubChem CID2605671
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23NO6/c1-2-3-4-11-25-17-8-5-15(6-9-17)21(24)26-13-20(23)22-16-7-10-18-19(12-16)28-14-27-18/h5-10,12H,2-4,11,13-14H2,1H3,(H,22,23)
InChIKeyYYEUKDSZSDVGGX-UHFFFAOYSA-N
XLogP3.78
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625220
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9313911
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate
CID 3884549
butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate
CID 7984447
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841697
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate
CID 4658529

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate (CID 2605671) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate?
The InChIKey is YYEUKDSZSDVGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-2-3-4-11-25-17-8-5-15(6-9-17)21(24)26-13-20(23)22-16-7-10-18-19(12-16)28-14-27-18/h5-10,12H,2-4,11,13-14H2,1H3,(H,22,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate has a molecular weight of 385.42 g/mol, XLogP of 3.78, 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-pentoxybenzoate is sourced from PubChem (CID 2605671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).