N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C24H21BrN2O4 — CID 126371261

IUPACN-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrN2O4/c25-20-6-1-18(2-7-20)16-31-21-8-3-17(4-9-21)15-26-27-24(28)14-19-5-10-22-23(13-19)30-12-11-29-22/h1-10,13,15H,11-12,14,16H2,(H,27,28)/b26-15+
InChIKeyWSJIEEUCEGTESP-CVKSISIWSA-N
MW481.35 g/mol
LogP4.49
Rot. Bonds7

About N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 126371261) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID126371261
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC NameN-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrN2O4/c25-20-6-1-18(2-7-20)16-31-21-8-3-17(4-9-21)15-26-27-24(28)14-19-5-10-22-23(13-19)30-12-11-29-22/h1-10,13,15H,11-12,14,16H2,(H,27,28)/b26-15+
InChIKeyWSJIEEUCEGTESP-CVKSISIWSA-N
XLogP4.49
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.49
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-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379887
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126370937
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 21380160
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 137168023
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 21379889
N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126365212
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 126168423
2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 21379908
2-(4-bromophenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 45054335
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126273733
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371202

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 126371261) is N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is WSJIEEUCEGTESP-CVKSISIWSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c25-20-6-1-18(2-7-20)16-31-21-8-3-17(4-9-21)15-26-27-24(28)14-19-5-10-22-23(13-19)30-12-11-29-22/h1-10,13,15H,11-12,14,16H2,(H,27,28)/b26-15+.
What are the key properties of N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 481.35 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 126371261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).