N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

C23H20Br2N2O4 — CID 126328922

IUPACN-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H20Br2N2O4/c1-29-21-9-5-16(12-22(21)30-2)23(28)27-26-13-17-11-19(25)8-10-20(17)31-14-15-3-6-18(24)7-4-15/h3-13H,14H2,1-2H3,(H,27,28)/b26-13+
InChIKeyLARNBNQWBNDLLA-LGJNPRDNSA-N
MW548.23 g/mol
LogP5.57
Rot. Bonds8

About N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 126328922) has the molecular formula C23H20Br2N2O4 and a molecular weight of 548.23 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
PubChem CID126328922
Molecular FormulaC23H20Br2N2O4
Molecular Weight548.23 g/mol
Exact Mass545.98
IUPAC NameN-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H20Br2N2O4/c1-29-21-9-5-16(12-22(21)30-2)23(28)27-26-13-17-11-19(25)8-10-20(17)31-14-15-3-6-18(24)7-4-15/h3-13H,14H2,1-2H3,(H,27,28)/b26-13+
InChIKeyLARNBNQWBNDLLA-LGJNPRDNSA-N
XLogP5.57
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.23
LogP ≤ 55.57
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)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331818
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126315510
N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126338966
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126318158
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323155
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 3797767
3,4-dimethoxy-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4923315
N-[(E)-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316476
N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126338184
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (CID 126328922) is N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)cc1OC.
What is the InChIKey of N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The InChIKey is LARNBNQWBNDLLA-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H20Br2N2O4/c1-29-21-9-5-16(12-22(21)30-2)23(28)27-26-13-17-11-19(25)8-10-20(17)31-14-15-3-6-18(24)7-4-15/h3-13H,14H2,1-2H3,(H,27,28)/b26-13+.
What are the key properties of N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 548.23 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 126328922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).