2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide

C22H24BrN3O — CID 133170826

IUPAC2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
SMILESCCN1c2ccc(/C=N/NC(=O)c3ccccc3Br)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H24BrN3O/c1-5-26-20-11-10-16(12-18(20)15(2)13-22(26,3)4)14-24-25-21(27)17-8-6-7-9-19(17)23/h6-14H,5H2,1-4H3,(H,25,27)/b24-14+
InChIKeyQTWZIRPYTODNCF-ZVHZXABRSA-N
MW426.36 g/mol
LogP5.23
Rot. Bonds4

About 2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide

2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide (PubChem CID 133170826) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is 2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
PubChem CID133170826
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC Name2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
SMILESCCN1c2ccc(/C=N/NC(=O)c3ccccc3Br)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H24BrN3O/c1-5-26-20-11-10-16(12-18(20)15(2)13-22(26,3)4)14-24-25-21(27)17-8-6-7-9-19(17)23/h6-14H,5H2,1-4H3,(H,25,27)/b24-14+
InChIKeyQTWZIRPYTODNCF-ZVHZXABRSA-N
XLogP5.23
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 55.23
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

N-[(Z)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-fluorobenzamide
CID 50866202
N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-methoxybenzamide
CID 133170849
2-bromo-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide
CID 50866513
N-[(Z)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 50866258
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]-3-methoxybenzamide
CID 50866217
N-[(Z)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide
CID 50866226
3-bromo-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868220
2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50869011
N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 50866069
N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 50866424
2-methoxy-4-methyl-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868270

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide (CID 133170826) is 2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide is CCN1c2ccc(/C=N/NC(=O)c3ccccc3Br)cc2C(C)=CC1(C)C.
What is the InChIKey of 2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is QTWZIRPYTODNCF-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H24BrN3O/c1-5-26-20-11-10-16(12-18(20)15(2)13-22(26,3)4)14-24-25-21(27)17-8-6-7-9-19(17)23/h6-14H,5H2,1-4H3,(H,25,27)/b24-14+.
What are the key properties of 2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide?
2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 426.36 g/mol, XLogP of 5.23, 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)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 133170826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).