N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide

C23H21BrN2O3 — CID 17246135

IUPACN-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C23H21BrN2O3/c1-2-28-20-11-9-19(10-12-20)23(27)26-25-15-18-8-13-22(21(24)14-18)29-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,26,27)/b25-15+
InChIKeyNKJUWNQSYKFTGC-MFKUBSTISA-N
MW453.34 g/mol
LogP5.19
Rot. Bonds8

About N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide

N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide (PubChem CID 17246135) has the molecular formula C23H21BrN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
PubChem CID17246135
Molecular FormulaC23H21BrN2O3
Molecular Weight453.34 g/mol
Exact Mass452.07
IUPAC NameN-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C23H21BrN2O3/c1-2-28-20-11-9-19(10-12-20)23(27)26-25-15-18-8-13-22(21(24)14-18)29-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,26,27)/b25-15+
InChIKeyNKJUWNQSYKFTGC-MFKUBSTISA-N
XLogP5.19
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246143
N-[(Z)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 124537175
N-[(E)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657755
4-acetamido-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4644510
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246141
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 9359209
N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126331879
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932965
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126319894

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide?
The IUPAC name of N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide (CID 17246135) is N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)cc1.
What is the InChIKey of N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide?
The InChIKey is NKJUWNQSYKFTGC-MFKUBSTISA-N. The full InChI is InChI=1S/C23H21BrN2O3/c1-2-28-20-11-9-19(10-12-20)23(27)26-25-15-18-8-13-22(21(24)14-18)29-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,26,27)/b25-15+.
What are the key properties of N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide?
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide has a molecular weight of 453.34 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide is sourced from PubChem (CID 17246135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).