2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide

C23H25BrClN3O — CID 50869011

IUPAC2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
SMILESCCCN1c2cc(Cl)c(/C=N\NC(=O)c3ccccc3Br)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H25BrClN3O/c1-5-10-28-21-12-20(25)16(11-18(21)15(2)13-23(28,3)4)14-26-27-22(29)17-8-6-7-9-19(17)24/h6-9,11-14H,5,10H2,1-4H3,(H,27,29)/b26-14-
InChIKeyORWQECQMYATMDF-WGARJPEWSA-N
MW474.83 g/mol
LogP6.28
Rot. Bonds5

About 2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide

2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50869011) has the molecular formula C23H25BrClN3O and a molecular weight of 474.83 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
PubChem CID50869011
Molecular FormulaC23H25BrClN3O
Molecular Weight474.83 g/mol
Exact Mass473.09
IUPAC Name2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
SMILESCCCN1c2cc(Cl)c(/C=N\NC(=O)c3ccccc3Br)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H25BrClN3O/c1-5-10-28-21-12-20(25)16(11-18(21)15(2)13-23(28,3)4)14-26-27-22(29)17-8-6-7-9-19(17)24/h6-9,11-14H,5,10H2,1-4H3,(H,27,29)/b26-14-
InChIKeyORWQECQMYATMDF-WGARJPEWSA-N
XLogP6.28
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 56.28
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)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]naphthalene-1-carboxamide
CID 50868835
N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 50868872
N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 50868948
2-bromo-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide
CID 50866513
N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]naphthalene-1-carboxamide
CID 50864943
5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50868838
N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]aniline
CID 50868938
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-methoxybenzamide
CID 133170243
2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 50869426
3-hydroxy-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 50868530
2-bromo-N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
CID 133170826
5-bromo-2-methoxy-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868736

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide (CID 50869011) is 2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide is CCCN1c2cc(Cl)c(/C=N\NC(=O)c3ccccc3Br)cc2C(C)=CC1(C)C.
What is the InChIKey of 2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is ORWQECQMYATMDF-WGARJPEWSA-N. The full InChI is InChI=1S/C23H25BrClN3O/c1-5-10-28-21-12-20(25)16(11-18(21)15(2)13-23(28,3)4)14-26-27-22(29)17-8-6-7-9-19(17)24/h6-9,11-14H,5,10H2,1-4H3,(H,27,29)/b26-14-.
What are the key properties of 2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide?
2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 474.83 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50869011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).