N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide

C22H17BrN2O4 — CID 19657799

IUPACN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide
SMILESO=C(N/N=C/c1cc2c(cc1Br)OCO2)c1ccccc1OCc1ccccc1
InChIInChI=1S/C22H17BrN2O4/c23-18-11-21-20(28-14-29-21)10-16(18)12-24-25-22(26)17-8-4-5-9-19(17)27-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,26)/b24-12+
InChIKeyIXDPDTSRIOREIU-WYMPLXKRSA-N
MW453.29 g/mol
LogP4.52
Rot. Bonds6

About N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide

N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide (PubChem CID 19657799) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide
PubChem CID19657799
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide
SMILESO=C(N/N=C/c1cc2c(cc1Br)OCO2)c1ccccc1OCc1ccccc1
InChIInChI=1S/C22H17BrN2O4/c23-18-11-21-20(28-14-29-21)10-16(18)12-24-25-22(26)17-8-4-5-9-19(17)27-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,26)/b24-12+
InChIKeyIXDPDTSRIOREIU-WYMPLXKRSA-N
XLogP4.52
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.52
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

N-[(E)-(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 6874271
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 21229411
N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methoxy]benzamide
CID 19657611
2-iodo-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6285866
N-[(E)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657755
2-[(4-bromophenyl)methoxy]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 97413810
2-[(4-bromophenyl)methoxy]-N-[(2,4-dichlorophenyl)methylideneamino]benzamide
CID 71960142
N-[(4-hydroxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 4937790
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-phenylmethoxybenzamide
CID 136865247
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657742
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 96886048

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide (CID 19657799) is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide is O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1ccccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide?
The InChIKey is IXDPDTSRIOREIU-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c23-18-11-21-20(28-14-29-21)10-16(18)12-24-25-22(26)17-8-4-5-9-19(17)27-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,26)/b24-12+.
What are the key properties of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide?
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide has a molecular weight of 453.29 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide is sourced from PubChem (CID 19657799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).