2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide

C26H27BrN2O3 — CID 126222442

IUPAC2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C26H27BrN2O3/c1-4-19-9-11-21(12-10-19)28-16-20-14-23(27)26(24(15-20)31-5-2)32-17-25(30)29-22-8-6-7-18(3)13-22/h6-16H,4-5,17H2,1-3H3,(H,29,30)/b28-16+
InChIKeyJBGJAYZSPZEVHX-LQKURTRISA-N
MW495.42 g/mol
LogP6.49
Rot. Bonds9

About 2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide

2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126222442) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
PubChem CID126222442
Molecular FormulaC26H27BrN2O3
Molecular Weight495.42 g/mol
Exact Mass494.12
IUPAC Name2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C26H27BrN2O3/c1-4-19-9-11-21(12-10-19)28-16-20-14-23(27)26(24(15-20)31-5-2)32-17-25(30)29-22-8-6-7-18(3)13-22/h6-16H,4-5,17H2,1-3H3,(H,29,30)/b28-16+
InChIKeyJBGJAYZSPZEVHX-LQKURTRISA-N
XLogP6.49
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-6-ethoxy-4-(phenyliminomethyl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126220525
2-[2-chloro-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126224022
N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(4-ethylphenyl)iminomethyl]phenoxy]acetamide
CID 126214545
2-[2,6-dibromo-4-[(4-methylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126215354
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(4-ethylphenyl)acetamide
CID 17201814
2-[2-bromo-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126219660
2-[2-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126053216
2-[2-chloro-6-ethoxy-4-[(4-methylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126215628
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide
CID 126209254
2-[2,6-dichloro-4-(phenyliminomethyl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126218806
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320276
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126268728

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126222442) is 2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide is CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is JBGJAYZSPZEVHX-LQKURTRISA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-4-19-9-11-21(12-10-19)28-16-20-14-23(27)26(24(15-20)31-5-2)32-17-25(30)29-22-8-6-7-18(3)13-22/h6-16H,4-5,17H2,1-3H3,(H,29,30)/b28-16+.
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?
2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 495.42 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126222442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).