4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide

C24H28ClN3O — CID 133170142

IUPAC4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide
SMILESCC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=N/NC(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C24H28ClN3O/c1-15(2)28-22-11-16(3)19(12-21(22)17(4)13-24(28,5)6)14-26-27-23(29)18-7-9-20(25)10-8-18/h7-15H,1-6H3,(H,27,29)/b26-14+
InChIKeyZWYFMPLYFZAHRY-VULFUBBASA-N
MW409.96 g/mol
LogP5.82
Rot. Bonds4

About 4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide

4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide (PubChem CID 133170142) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide
PubChem CID133170142
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide
SMILESCC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=N/NC(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C24H28ClN3O/c1-15(2)28-22-11-16(3)19(12-21(22)17(4)13-24(28,5)6)14-26-27-23(29)18-7-9-20(25)10-8-18/h7-15H,1-6H3,(H,27,29)/b26-14+
InChIKeyZWYFMPLYFZAHRY-VULFUBBASA-N
XLogP5.82
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.82
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

4-methyl-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 50864674
4-hydroxy-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 133169998
3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 133170003
2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide
CID 133170193
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide
CID 50866734
3-hydroxy-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 50864727
5-chloro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50864660
5-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50866727
2-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 133170034
4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868466
N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]thiophene-2-carboxamide
CID 133170033
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
CID 50867527

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide (CID 133170142) is 4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide is CC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=N/NC(=O)c3ccc(Cl)cc3)cc21.
What is the InChIKey of 4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is ZWYFMPLYFZAHRY-VULFUBBASA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-15(2)28-22-11-16(3)19(12-21(22)17(4)13-24(28,5)6)14-26-27-23(29)18-7-9-20(25)10-8-18/h7-15H,1-6H3,(H,27,29)/b26-14+.
What are the key properties of 4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide?
4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 409.96 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 133170142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).