4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide

C18H17N3O5 — CID 9207174

IUPAC4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
SMILESC/C(=N/OCC(=O)Nc1ccc(C(N)=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O5/c1-11(13-4-7-15-16(8-13)25-10-24-15)21-26-9-17(22)20-14-5-2-12(3-6-14)18(19)23/h2-8H,9-10H2,1H3,(H2,19,23)(H,20,22)/b21-11-
InChIKeyBFUMHXKJLNMKKC-NHDPSOOVSA-N
MW355.35 g/mol
LogP1.89
Rot. Bonds6

About 4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide

4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide (PubChem CID 9207174) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
PubChem CID9207174
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
SMILESC/C(=N/OCC(=O)Nc1ccc(C(N)=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O5/c1-11(13-4-7-15-16(8-13)25-10-24-15)21-26-9-17(22)20-14-5-2-12(3-6-14)18(19)23/h2-8H,9-10H2,1H3,(H2,19,23)(H,20,22)/b21-11-
InChIKeyBFUMHXKJLNMKKC-NHDPSOOVSA-N
XLogP1.89
TPSA112.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-(4-acetamidophenyl)ethylideneamino]oxy-N-(1,3-benzodioxol-5-yl)acetamide
CID 46698539
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261308
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 25161988
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55394466
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 60605268
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537460
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55405509
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 16565399
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737342
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-tert-butylthiourea
CID 9426051
[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840
2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide
CID 60605299

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide (CID 9207174) is 4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide is C/C(=N/OCC(=O)Nc1ccc(C(N)=O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide?
The InChIKey is BFUMHXKJLNMKKC-NHDPSOOVSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11(13-4-7-15-16(8-13)25-10-24-15)21-26-9-17(22)20-14-5-2-12(3-6-14)18(19)23/h2-8H,9-10H2,1H3,(H2,19,23)(H,20,22)/b21-11-.
What are the key properties of 4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide?
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide has a molecular weight of 355.35 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide is sourced from PubChem (CID 9207174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).