2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide

C23H19BrN2O4 — CID 21379908

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H19BrN2O4/c24-19-10-18(7-8-20(19)28-14-16-4-2-1-3-5-16)13-25-26-23(27)12-17-6-9-21-22(11-17)30-15-29-21/h1-11,13H,12,14-15H2,(H,26,27)/b25-13+
InChIKeyXSSBVGSXCDYZLP-DHRITJCHSA-N
MW467.32 g/mol
LogP4.45
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 21379908) has the molecular formula C23H19BrN2O4 and a molecular weight of 467.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID21379908
Molecular FormulaC23H19BrN2O4
Molecular Weight467.32 g/mol
Exact Mass466.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H19BrN2O4/c24-19-10-18(7-8-20(19)28-14-16-4-2-1-3-5-16)13-25-26-23(27)12-17-6-9-21-22(11-17)30-15-29-21/h1-11,13H,12,14-15H2,(H,26,27)/b25-13+
InChIKeyXSSBVGSXCDYZLP-DHRITJCHSA-N
XLogP4.45
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3668001
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 21379889
N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4020104
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126370937
N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133145300
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379887
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126273733
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245549
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
CID 4118668
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371261
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126054556

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 21379908) is 2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide is O=C(Cc1ccc2c(c1)OCO2)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is XSSBVGSXCDYZLP-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19BrN2O4/c24-19-10-18(7-8-20(19)28-14-16-4-2-1-3-5-16)13-25-26-23(27)12-17-6-9-21-22(11-17)30-15-29-21/h1-11,13H,12,14-15H2,(H,26,27)/b25-13+.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 467.32 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 21379908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).