N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide

C24H22Br2N2O3 — CID 19060893

IUPACN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2C)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H22Br2N2O3/c1-3-30-22-13-18(14-27-28-24(29)20-7-5-4-6-16(20)2)12-21(26)23(22)31-15-17-8-10-19(25)11-9-17/h4-14H,3,15H2,1-2H3,(H,28,29)/b27-14+
InChIKeyWBFPNMWRUGYAFJ-MZJWZYIUSA-N
MW546.26 g/mol
LogP6.26
Rot. Bonds8

About N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide

N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide (PubChem CID 19060893) has the molecular formula C24H22Br2N2O3 and a molecular weight of 546.26 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide
PubChem CID19060893
Molecular FormulaC24H22Br2N2O3
Molecular Weight546.26 g/mol
Exact Mass544.00
IUPAC NameN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2C)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H22Br2N2O3/c1-3-30-22-13-18(14-27-28-24(29)20-7-5-4-6-16(20)2)12-21(26)23(22)31-15-17-8-10-19(25)11-9-17/h4-14H,3,15H2,1-2H3,(H,28,29)/b27-14+
InChIKeyWBFPNMWRUGYAFJ-MZJWZYIUSA-N
XLogP6.26
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.26
LogP ≤ 56.26
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-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 98050402
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19060897
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 3997670
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 126153417
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide
CID 126396799
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509515
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376797
2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 124537102
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6013987
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126329877
5,7-dibromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376102

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide (CID 19060893) is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2C)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide?
The InChIKey is WBFPNMWRUGYAFJ-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H22Br2N2O3/c1-3-30-22-13-18(14-27-28-24(29)20-7-5-4-6-16(20)2)12-21(26)23(22)31-15-17-8-10-19(25)11-9-17/h4-14H,3,15H2,1-2H3,(H,28,29)/b27-14+.
What are the key properties of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide?
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide has a molecular weight of 546.26 g/mol, XLogP of 6.26, 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-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 19060893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).