2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

C23H28BrN3O2 — CID 50860101

IUPAC2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCCN1c2ccc(/C=N\NC(=O)COc3ccc(Br)cc3)cc2C(C)CC1(C)C
InChIInChI=1S/C23H28BrN3O2/c1-5-27-21-11-6-17(12-20(21)16(2)13-23(27,3)4)14-25-26-22(28)15-29-19-9-7-18(24)8-10-19/h6-12,14,16H,5,13,15H2,1-4H3,(H,26,28)/b25-14-
InChIKeyDUDBWHLLLGPRSW-QFEZKATASA-N
MW458.40 g/mol
LogP5.09
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (PubChem CID 50860101) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
PubChem CID50860101
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Name2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCCN1c2ccc(/C=N\NC(=O)COc3ccc(Br)cc3)cc2C(C)CC1(C)C
InChIInChI=1S/C23H28BrN3O2/c1-5-27-21-11-6-17(12-20(21)16(2)13-23(27,3)4)14-25-26-22(28)15-29-19-9-7-18(24)8-10-19/h6-12,14,16H,5,13,15H2,1-4H3,(H,26,28)/b25-14-
InChIKeyDUDBWHLLLGPRSW-QFEZKATASA-N
XLogP5.09
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide with MolForge

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Related Compounds

2-(4-bromophenoxy)-N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 124649274
2-(4-chlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50862123
2-(2-chlorophenoxy)-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50860319
N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 50860277
N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 50860407
3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170363
2-(4-chlorophenoxy)-N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 124649271
2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50858476
5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 133170414
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
N-[(Z)-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 124648953

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (CID 50860101) is 2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is CCN1c2ccc(/C=N\NC(=O)COc3ccc(Br)cc3)cc2C(C)CC1(C)C.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The InChIKey is DUDBWHLLLGPRSW-QFEZKATASA-N. The full InChI is InChI=1S/C23H28BrN3O2/c1-5-27-21-11-6-17(12-20(21)16(2)13-23(27,3)4)14-25-26-22(28)15-29-19-9-7-18(24)8-10-19/h6-12,14,16H,5,13,15H2,1-4H3,(H,26,28)/b25-14-.
What are the key properties of 2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 458.40 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 50860101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).