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

C21H23N3O5 — CID 3916710

IUPACmethyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H23N3O5/c1-15-6-8-17(9-7-15)23-19(25)10-11-20(26)24-22-13-16-4-3-5-18(12-16)29-14-21(27)28-2/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyQWJHCAKDXRZWBD-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.42
Rot. Bonds9

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

methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3916710) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3916710
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H23N3O5/c1-15-6-8-17(9-7-15)23-19(25)10-11-20(26)24-22-13-16-4-3-5-18(12-16)29-14-21(27)28-2/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyQWJHCAKDXRZWBD-UHFFFAOYSA-N
XLogP2.42
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.42
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'}

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Related Compounds

ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3348164
methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3501865
N'-[(3-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 5041906
N'-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126160371
N-[(E)-[3-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126256143
N'-[(3-butoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3365224
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 3524333
N-(4-methylphenyl)-N'-[(Z)-(3-propoxyphenyl)methylideneamino]oxamide
CID 8989208
methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 3460945
methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3558466
methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4019862
2-(4-methylphenoxy)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 968439

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3916710) is methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1cccc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is QWJHCAKDXRZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-15-6-8-17(9-7-15)23-19(25)10-11-20(26)24-22-13-16-4-3-5-18(12-16)29-14-21(27)28-2/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[3-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 397.43 g/mol, XLogP of 2.42, 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-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3916710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).