5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid

C20H21N3O5 — CID 8897558

IUPAC5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1C(=O)O
InChIInChI=1S/C20H21N3O5/c1-4-28-17-8-6-14(10-16(17)20(26)27)11-21-23-19(25)18(24)22-15-7-5-12(2)13(3)9-15/h5-11H,4H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/b21-11-
InChIKeyAOYQSJZQWCEVRX-NHDPSOOVSA-N
MW383.40 g/mol
LogP2.49
Rot. Bonds6

About 5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid

5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid (PubChem CID 8897558) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid
PubChem CID8897558
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1C(=O)O
InChIInChI=1S/C20H21N3O5/c1-4-28-17-8-6-14(10-16(17)20(26)27)11-21-23-19(25)18(24)22-15-7-5-12(2)13(3)9-15/h5-11H,4H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/b21-11-
InChIKeyAOYQSJZQWCEVRX-NHDPSOOVSA-N
XLogP2.49
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.49
H-Bond Donors ≤ 53
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

2-ethoxy-5-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 8897787
N-(3,4-dimethylphenyl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135756954
5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate
CID 8897563
N-(3,4-dimethylphenyl)-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 171981257
2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 8897777
2-ethoxy-5-[(Z)-[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 8897566
N-(3,4-dimethylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126182097
N-(3,4-dimethylphenyl)-N'-[(Z)-(3-ethoxyphenyl)methylideneamino]oxamide
CID 8932223
5-[(Z)-[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxybenzoic acid
CID 8897925
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8900943
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126257726
N-(3,4-dimethylphenyl)-N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]oxamide
CID 8932085

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid?
The IUPAC name of 5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid (CID 8897558) is 5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid.
What is the SMILES notation for 5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid?
The canonical SMILES for 5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid is CCOc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1C(=O)O.
What is the InChIKey of 5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid?
The InChIKey is AOYQSJZQWCEVRX-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-4-28-17-8-6-14(10-16(17)20(26)27)11-21-23-19(25)18(24)22-15-7-5-12(2)13(3)9-15/h5-11H,4H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/b21-11-.
What are the key properties of 5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid?
5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid has a molecular weight of 383.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid is sourced from PubChem (CID 8897558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).