3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C22H26BrN3O — CID 133170363

IUPAC3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
SMILESCCN1c2ccc(/C=N/NC(=O)c3cccc(Br)c3)cc2C(C)CC1(C)C
InChIInChI=1S/C22H26BrN3O/c1-5-26-20-10-9-16(11-19(20)15(2)13-22(26,3)4)14-24-25-21(27)17-7-6-8-18(23)12-17/h6-12,14-15H,5,13H2,1-4H3,(H,25,27)/b24-14+
InChIKeySZTRAZKARKRXDR-ZVHZXABRSA-N
MW428.37 g/mol
LogP5.33
Rot. Bonds4

About 3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 133170363) has the molecular formula C22H26BrN3O and a molecular weight of 428.37 g/mol. Its IUPAC name is 3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
PubChem CID133170363
Molecular FormulaC22H26BrN3O
Molecular Weight428.37 g/mol
Exact Mass427.13
IUPAC Name3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
SMILESCCN1c2ccc(/C=N/NC(=O)c3cccc(Br)c3)cc2C(C)CC1(C)C
InChIInChI=1S/C22H26BrN3O/c1-5-26-20-10-9-16(11-19(20)15(2)13-22(26,3)4)14-24-25-21(27)17-7-6-8-18(23)12-17/h6-12,14-15H,5,13H2,1-4H3,(H,25,27)/b24-14+
InChIKeySZTRAZKARKRXDR-ZVHZXABRSA-N
XLogP5.33
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.33
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'}

Analyze 3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide with MolForge

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Related Compounds

N-[(Z)-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-methoxybenzamide
CID 124648920
N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50860149
N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide
CID 133170391
5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 133170414
N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 50862138
2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 50860375
3-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50863341
2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50860101
N-[(Z)-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 124648953
3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885482
5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 133170399
3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885510

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 133170363) is 3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is CCN1c2ccc(/C=N/NC(=O)c3cccc(Br)c3)cc2C(C)CC1(C)C.
What is the InChIKey of 3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is SZTRAZKARKRXDR-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H26BrN3O/c1-5-26-20-10-9-16(11-19(20)15(2)13-22(26,3)4)14-24-25-21(27)17-7-6-8-18(23)12-17/h6-12,14-15H,5,13H2,1-4H3,(H,25,27)/b24-14+.
What are the key properties of 3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 428.37 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 133170363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).