methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate

C19H19N3O4 — CID 3877148

IUPACmethyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)C(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C19H19N3O4/c1-12-5-4-6-16(13(12)2)21-17(23)18(24)22-20-11-14-7-9-15(10-8-14)19(25)26-3/h4-11H,1-3H3,(H,21,23)(H,22,24)
InChIKeyZSVHDYCYPKYARZ-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.18
Rot. Bonds4

About methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate

methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate (PubChem CID 3877148) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
PubChem CID3877148
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Namemethyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)C(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C19H19N3O4/c1-12-5-4-6-16(13(12)2)21-17(23)18(24)22-20-11-14-7-9-15(10-8-14)19(25)26-3/h4-11H,1-3H3,(H,21,23)(H,22,24)
InChIKeyZSVHDYCYPKYARZ-UHFFFAOYSA-N
XLogP2.18
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 4620336
N-(2,3-dimethylphenyl)-N'-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]oxamide
CID 8899667
N-(2,3-dimethylphenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988908
2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989747
methyl 4-[(Z)-[[2-oxo-2-[2-(phenylcarbamoyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
CID 92844354
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 8990286
methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240897
N-(3-chloro-2-methylphenyl)-N'-[(4-chlorophenyl)methylideneamino]oxamide
CID 3686898
N'-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 8931693
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126167618
N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)oxamide
CID 5050172
N-cyclopropyl-N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126278983

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate (CID 3877148) is methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNC(=O)C(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is ZSVHDYCYPKYARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12-5-4-6-16(13(12)2)21-17(23)18(24)22-20-11-14-7-9-15(10-8-14)19(25)26-3/h4-11H,1-3H3,(H,21,23)(H,22,24).
What are the key properties of methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 353.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 3877148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).