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

C22H25N3O5 — CID 3501865

IUPACmethyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)c1
InChIInChI=1S/C22H25N3O5/c1-15-6-4-9-19(16(15)2)24-20(26)10-11-21(27)25-23-13-17-7-5-8-18(12-17)30-14-22(28)29-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyAJXYLQDBSHPIKC-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.72
Rot. Bonds9

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

methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3501865) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3501865
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namemethyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)c1
InChIInChI=1S/C22H25N3O5/c1-15-6-4-9-19(16(15)2)24-20(26)10-11-21(27)25-23-13-17-7-5-8-18(12-17)30-14-22(28)29-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyAJXYLQDBSHPIKC-UHFFFAOYSA-N
XLogP2.72
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3916710
methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4243097
N-(2-methylphenyl)-N'-[(3-propoxyphenyl)methylideneamino]butanediamide
CID 3421421
ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3348164
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 5007118
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3376080
N'-[(3-ethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 4264592
N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126257803
N-(2-chlorophenyl)-N'-[(3-ethoxyphenyl)methylideneamino]butanediamide
CID 4022136
N'-[(3-butoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3365224
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126260945
N-(2-fluorophenyl)-N'-[(3-methoxyphenyl)methylideneamino]butanediamide
CID 3539008

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3501865) is methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1cccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)c1.
What is the InChIKey of methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is AJXYLQDBSHPIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15-6-4-9-19(16(15)2)24-20(26)10-11-21(27)25-23-13-17-7-5-8-18(12-17)30-14-22(28)29-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 411.46 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3501865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).