ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate

C25H31N3O6 — CID 5007118

IUPACethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1OCC
InChIInChI=1S/C25H31N3O6/c1-5-32-22-14-19(10-11-21(22)34-16-25(31)33-6-2)15-26-28-24(30)13-12-23(29)27-20-9-7-8-17(3)18(20)4/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyUDKDQEBPQPANSM-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.51
Rot. Bonds12

About ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate

ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 5007118) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
PubChem CID5007118
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Nameethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1OCC
InChIInChI=1S/C25H31N3O6/c1-5-32-22-14-19(10-11-21(22)34-16-25(31)33-6-2)15-26-28-24(30)13-12-23(29)27-20-9-7-8-17(3)18(20)4/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyUDKDQEBPQPANSM-UHFFFAOYSA-N
XLogP3.51
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4243097
N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
CID 3901107
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3376080
ethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3669831
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3675833
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 126181002
methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 3460945
N-(2,3-dimethylphenyl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 978026
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19617913
methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3501865
N-(2,3-dimethylphenyl)-N'-[(2-ethoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 4988186
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate (CID 5007118) is ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate is CCOC(=O)COc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1OCC.
What is the InChIKey of ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is UDKDQEBPQPANSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-5-32-22-14-19(10-11-21(22)34-16-25(31)33-6-2)15-26-28-24(30)13-12-23(29)27-20-9-7-8-17(3)18(20)4/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate?
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 469.54 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 5007118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).