3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide

C23H26ClN3O — CID 50868196

IUPAC3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
SMILESCCCN1c2ccc(/C=N\NC(=O)c3cccc(Cl)c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H26ClN3O/c1-5-11-27-21-10-9-17(12-20(21)16(2)14-23(27,3)4)15-25-26-22(28)18-7-6-8-19(24)13-18/h6-10,12-15H,5,11H2,1-4H3,(H,26,28)/b25-15-
InChIKeyVJZPHBFITBLZOD-MYYYXRDXSA-N
MW395.93 g/mol
LogP5.52
Rot. Bonds5

About 3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide

3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50868196) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
PubChem CID50868196
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
SMILESCCCN1c2ccc(/C=N\NC(=O)c3cccc(Cl)c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H26ClN3O/c1-5-11-27-21-10-9-17(12-20(21)16(2)14-23(27,3)4)15-25-26-22(28)18-7-6-8-19(24)13-18/h6-10,12-15H,5,11H2,1-4H3,(H,26,28)/b25-15-
InChIKeyVJZPHBFITBLZOD-MYYYXRDXSA-N
XLogP5.52
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868220
N-[(Z)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methoxybenzamide
CID 50866217
3-hydroxy-N-[(E)-(1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide
CID 50864186
N-[(Z)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 50866258
2-methoxy-4-methyl-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868270
N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 50868948
N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]pyridine-4-carboxamide
CID 133170834
N-[(Z)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide
CID 50866226
N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-methoxybenzamide
CID 133170849
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]acetamide
CID 50868121
N-[(E)-(1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]pyridine-2-carboxamide
CID 133170764
N-[(Z)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-fluorobenzamide
CID 50866202

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide (CID 50868196) is 3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide is CCCN1c2ccc(/C=N\NC(=O)c3cccc(Cl)c3)cc2C(C)=CC1(C)C.
What is the InChIKey of 3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is VJZPHBFITBLZOD-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-5-11-27-21-10-9-17(12-20(21)16(2)14-23(27,3)4)15-25-26-22(28)18-7-6-8-19(24)13-18/h6-10,12-15H,5,11H2,1-4H3,(H,26,28)/b25-15-.
What are the key properties of 3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?
3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 395.93 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50868196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).