2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C17H13ClN2O5 — CID 126055349

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N/N=C\c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H13ClN2O5/c18-12-6-16-15(24-9-25-16)5-11(12)7-19-20-17(21)4-10-1-2-13-14(3-10)23-8-22-13/h1-3,5-7H,4,8-9H2,(H,20,21)/b19-7-
InChIKeyVBVYBGRFLSUZOG-GXHLCREISA-N
MW360.75 g/mol
LogP2.49
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 126055349) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID126055349
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N/N=C\c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H13ClN2O5/c18-12-6-16-15(24-9-25-16)5-11(12)7-19-20-17(21)4-10-1-2-13-14(3-10)23-8-22-13/h1-3,5-7H,4,8-9H2,(H,20,21)/b19-7-
InChIKeyVBVYBGRFLSUZOG-GXHLCREISA-N
XLogP2.49
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 52.49
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

N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 5425784
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 1280165
2-(1,3-benzodioxol-5-yl)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135627870
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137127270
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 905701
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide
CID 833743
3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 137180706
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4589689
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 886561
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 1272919

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 126055349) is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is O=C(Cc1ccc2c(c1)OCO2)N/N=C\c1cc2c(cc1Cl)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is VBVYBGRFLSUZOG-GXHLCREISA-N. The full InChI is InChI=1S/C17H13ClN2O5/c18-12-6-16-15(24-9-25-16)5-11(12)7-19-20-17(21)4-10-1-2-13-14(3-10)23-8-22-13/h1-3,5-7H,4,8-9H2,(H,20,21)/b19-7-.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 360.75 g/mol, XLogP of 2.49, 4 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-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 126055349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).