4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid

C20H21N3O6 — CID 6326501

IUPAC4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C20H21N3O6/c1-28-16-8-5-13(11-17(16)29-2)9-10-21-18(24)19(25)23-22-12-14-3-6-15(7-4-14)20(26)27/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)(H,23,25)(H,26,27)/b22-12-
InChIKeyAYKHKQAMGCVIIG-UUYOSTAYSA-N
MW399.40 g/mol
LogP1.21
Rot. Bonds8

About 4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid

4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6326501) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6326501
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C20H21N3O6/c1-28-16-8-5-13(11-17(16)29-2)9-10-21-18(24)19(25)23-22-12-14-3-6-15(7-4-14)20(26)27/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)(H,23,25)(H,26,27)/b22-12-
InChIKeyAYKHKQAMGCVIIG-UUYOSTAYSA-N
XLogP1.21
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]oxamide
CID 8900282
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126268210
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 21212848
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(2-fluorophenyl)methylideneamino]oxamide
CID 2250985
N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-propyloxamide
CID 5363155
4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
CID 108891296
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988782
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126158019
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108891353
N-(2-phenylethyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 6260731
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126161113

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (CID 6326501) is 4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is AYKHKQAMGCVIIG-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-28-16-8-5-13(11-17(16)29-2)9-10-21-18(24)19(25)23-22-12-14-3-6-15(7-4-14)20(26)27/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)(H,23,25)(H,26,27)/b22-12-.
What are the key properties of 4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 399.40 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6326501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).