4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid

C15H19N3O5 — CID 8898254

IUPAC4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCCCNC(=O)C(=O)N/N=C\c1cc(C(=O)O)ccc1OCC
InChIInChI=1S/C15H19N3O5/c1-3-7-16-13(19)14(20)18-17-9-11-8-10(15(21)22)5-6-12(11)23-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,19)(H,18,20)(H,21,22)/b17-9-
InChIKeyIPXWXQBQWXUDRJ-MFOYZWKCSA-N
MW321.33 g/mol
LogP0.76
Rot. Bonds7

About 4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid

4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 8898254) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID8898254
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCCCNC(=O)C(=O)N/N=C\c1cc(C(=O)O)ccc1OCC
InChIInChI=1S/C15H19N3O5/c1-3-7-16-13(19)14(20)18-17-9-11-8-10(15(21)22)5-6-12(11)23-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,19)(H,18,20)(H,21,22)/b17-9-
InChIKeyIPXWXQBQWXUDRJ-MFOYZWKCSA-N
XLogP0.76
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.76
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

4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 8898253
4-ethoxy-3-[(Z)-[[2-oxo-2-(4-propoxyanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 8898347
4-ethoxy-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 8898189
N'-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(2-phenylethyl)oxamide
CID 8931387
2-[2-ethoxy-4-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8990059
4-ethoxy-3-formylbenzoic acid
CID 40655849
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-propyloxamide
CID 8989086
4-ethoxy-3-[(Z)-[[2-(2-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
CID 8898414
N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-propyloxamide
CID 5363155
N'-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-phenylethyl)oxamide
CID 8989116
N'-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N-propyloxamide
CID 8902643
4-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 2789686

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid (CID 8898254) is 4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid is CCCNC(=O)C(=O)N/N=C\c1cc(C(=O)O)ccc1OCC.
What is the InChIKey of 4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is IPXWXQBQWXUDRJ-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-3-7-16-13(19)14(20)18-17-9-11-8-10(15(21)22)5-6-12(11)23-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,19)(H,18,20)(H,21,22)/b17-9-.
What are the key properties of 4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid?
4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 321.33 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 8898254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).