2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide

C22H28BrN3O3 — CID 43012267

IUPAC2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=N/N(CC)c2ccc(C)cc2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C22H28BrN3O3/c1-6-26(18-10-8-16(3)9-11-18)24-14-17-12-19(23)22(20(13-17)28-7-2)29-15-21(27)25(4)5/h8-14H,6-7,15H2,1-5H3/b24-14+
InChIKeyIDZWDUYBEIHOCI-ZVHZXABRSA-N
MW462.39 g/mol
LogP4.48
Rot. Bonds9

About 2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide

2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 43012267) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID43012267
Molecular FormulaC22H28BrN3O3
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC Name2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=N/N(CC)c2ccc(C)cc2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C22H28BrN3O3/c1-6-26(18-10-8-16(3)9-11-18)24-14-17-12-19(23)22(20(13-17)28-7-2)29-15-21(27)25(4)5/h8-14H,6-7,15H2,1-5H3/b24-14+
InChIKeyIDZWDUYBEIHOCI-ZVHZXABRSA-N
XLogP4.48
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
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

tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 2692487
4-amino-N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 2663510
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 6909100
2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 16553587
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 6909159
2-[2-bromo-6-ethoxy-4-[(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenoxy]-N,N-dimethylacetamide
CID 4587259
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 6893167
ethyl 2-[2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenoxy]acetate
CID 57361037
2-[2-bromo-6-ethoxy-4-[(Z)-hydroxyiminomethyl]phenoxy]acetic acid
CID 5412063
(E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 2516603
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide
CID 6038027

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide (CID 43012267) is 2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide is CCOc1cc(/C=N/N(CC)c2ccc(C)cc2)cc(Br)c1OCC(=O)N(C)C.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is IDZWDUYBEIHOCI-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H28BrN3O3/c1-6-26(18-10-8-16(3)9-11-18)24-14-17-12-19(23)22(20(13-17)28-7-2)29-15-21(27)25(4)5/h8-14H,6-7,15H2,1-5H3/b24-14+.
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 462.39 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 43012267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).