4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid

C21H25N3O2 — CID 50858355

IUPAC4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid
SMILESCC1CC(C)(C)N(C)c2ccc(/C=N/Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C21H25N3O2/c1-14-12-21(2,3)24(4)19-10-5-15(11-18(14)19)13-22-23-17-8-6-16(7-9-17)20(25)26/h5-11,13-14,23H,12H2,1-4H3,(H,25,26)/b22-13+
InChIKeyVJUYOCPFAIUWKU-LPYMAVHISA-N
MW351.45 g/mol
LogP4.55
Rot. Bonds4

About 4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 50858355) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID50858355
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid
SMILESCC1CC(C)(C)N(C)c2ccc(/C=N/Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C21H25N3O2/c1-14-12-21(2,3)24(4)19-10-5-15(11-18(14)19)13-22-23-17-8-6-16(7-9-17)20(25)26/h5-11,13-14,23H,12H2,1-4H3,(H,25,26)/b22-13+
InChIKeyVJUYOCPFAIUWKU-LPYMAVHISA-N
XLogP4.55
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid with MolForge

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Related Compounds

N-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline
CID 75560608
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885591
4-fluoro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885492
4-methyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858351
4-chloro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885631
1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 50858288
4-chloro-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170286
1-phenyl-3-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 133170319
1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 66490899
N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 133170197
2-cyano-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885593
3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858239

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid (CID 50858355) is 4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid is CC1CC(C)(C)N(C)c2ccc(/C=N/Nc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is VJUYOCPFAIUWKU-LPYMAVHISA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14-12-21(2,3)24(4)19-10-5-15(11-18(14)19)13-22-23-17-8-6-16(7-9-17)20(25)26/h5-11,13-14,23H,12H2,1-4H3,(H,25,26)/b22-13+.
What are the key properties of 4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 351.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 50858355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).