2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide

C20H22N2O4 — CID 60605299

IUPAC2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide
SMILESC/C(=N\OCC(=O)NCCCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c1-15(17-9-10-18-19(12-17)25-14-24-18)22-26-13-20(23)21-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,21,23)/b22-15+
InChIKeyDWOWOKQHFLAMSH-PXLXIMEGSA-N
MW354.41 g/mol
LogP2.90
Rot. Bonds8

About 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide

2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide (PubChem CID 60605299) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide
PubChem CID60605299
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide
SMILESC/C(=N\OCC(=O)NCCCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c1-15(17-9-10-18-19(12-17)25-14-24-18)22-26-13-20(23)21-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,21,23)/b22-15+
InChIKeyDWOWOKQHFLAMSH-PXLXIMEGSA-N
XLogP2.90
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea
CID 9188051
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 9473963
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143836
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 60605268
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8546740
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9365801
2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-benzyl-N-(furan-2-ylmethyl)acetamide
CID 76878445
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7627988
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-tert-butylthiourea
CID 9426051
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261308

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide (CID 60605299) is 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide is C/C(=N\OCC(=O)NCCCc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide?
The InChIKey is DWOWOKQHFLAMSH-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-15(17-9-10-18-19(12-17)25-14-24-18)22-26-13-20(23)21-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,21,23)/b22-15+.
What are the key properties of 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide?
2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide has a molecular weight of 354.41 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 60605299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).