2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C24H30BrN3O — CID 133170652

IUPAC2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
SMILESCc1cc2c(cc1/C=N/NC(=O)c1ccccc1Br)C(C)CC(C)(C)N2C(C)C
InChIInChI=1S/C24H30BrN3O/c1-15(2)28-22-11-16(3)18(12-20(22)17(4)13-24(28,5)6)14-26-27-23(29)19-9-7-8-10-21(19)25/h7-12,14-15,17H,13H2,1-6H3,(H,27,29)/b26-14+
InChIKeyLHOCUCBNOOBHPZ-VULFUBBASA-N
MW456.43 g/mol
LogP6.02
Rot. Bonds4

About 2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 133170652) has the molecular formula C24H30BrN3O and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
PubChem CID133170652
Molecular FormulaC24H30BrN3O
Molecular Weight456.43 g/mol
Exact Mass455.16
IUPAC Name2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
SMILESCc1cc2c(cc1/C=N/NC(=O)c1ccccc1Br)C(C)CC(C)(C)N2C(C)C
InChIInChI=1S/C24H30BrN3O/c1-15(2)28-22-11-16(3)18(12-20(22)17(4)13-24(28,5)6)14-26-27-23(29)19-9-7-8-10-21(19)25/h7-12,14-15,17H,13H2,1-6H3,(H,27,29)/b26-14+
InChIKeyLHOCUCBNOOBHPZ-VULFUBBASA-N
XLogP6.02
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 56.02
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

3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170676
2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170688
3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170657
4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170674
2-hydroxy-N-[(E)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885742
2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99886419
2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170490
N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 99885692
2-naphthalen-1-yloxy-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133170696
3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858412
2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide
CID 50860434
2-chloro-N-[(Z)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50859089

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 133170652) is 2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is Cc1cc2c(cc1/C=N/NC(=O)c1ccccc1Br)C(C)CC(C)(C)N2C(C)C.
What is the InChIKey of 2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is LHOCUCBNOOBHPZ-VULFUBBASA-N. The full InChI is InChI=1S/C24H30BrN3O/c1-15(2)28-22-11-16(3)18(12-20(22)17(4)13-24(28,5)6)14-26-27-23(29)19-9-7-8-10-21(19)25/h7-12,14-15,17H,13H2,1-6H3,(H,27,29)/b26-14+.
What are the key properties of 2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 456.43 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 133170652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).