2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C23H27N3O4 — CID 9143836

IUPAC2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESC/C(=N/OCC(=O)NCc1ccccc1CN1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O4/c1-17(18-8-9-21-22(12-18)29-16-28-21)25-30-15-23(27)24-13-19-6-2-3-7-20(19)14-26-10-4-5-11-26/h2-3,6-9,12H,4-5,10-11,13-16H2,1H3,(H,24,27)/b25-17-
InChIKeyMQSDIWWMZFZVGH-UQQQWYQISA-N
MW409.49 g/mol
LogP3.07
Rot. Bonds8

About 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 9143836) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID9143836
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESC/C(=N/OCC(=O)NCc1ccccc1CN1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O4/c1-17(18-8-9-21-22(12-18)29-16-28-21)25-30-15-23(27)24-13-19-6-2-3-7-20(19)14-26-10-4-5-11-26/h2-3,6-9,12H,4-5,10-11,13-16H2,1H3,(H,24,27)/b25-17-
InChIKeyMQSDIWWMZFZVGH-UQQQWYQISA-N
XLogP3.07
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide
CID 60605299
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8546740
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-pentan-3-ylacetamide
CID 60605268
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31949495
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-tert-butylthiourea
CID 9426051
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea
CID 9188051
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737442
2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxy-N-(1,3-benzodioxol-5-yl)acetamide
CID 46698539
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55405509

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 9143836) is 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is C/C(=N/OCC(=O)NCc1ccccc1CN1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is MQSDIWWMZFZVGH-UQQQWYQISA-N. The full InChI is InChI=1S/C23H27N3O4/c1-17(18-8-9-21-22(12-18)29-16-28-21)25-30-15-23(27)24-13-19-6-2-3-7-20(19)14-26-10-4-5-11-26/h2-3,6-9,12H,4-5,10-11,13-16H2,1H3,(H,24,27)/b25-17-.
What are the key properties of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 409.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 9143836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).