N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

C26H22BrN3O2 — CID 126043451

IUPACN-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCC(C)Oc1ccc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1Br
InChIInChI=1S/C26H22BrN3O2/c1-17(2)32-25-13-12-18(14-22(25)27)16-28-30-26(31)21-15-24(19-8-4-3-5-9-19)29-23-11-7-6-10-20(21)23/h3-17H,1-2H3,(H,30,31)/b28-16-
InChIKeyWYLGKEYBHCHLSU-NTFVMDSBSA-N
MW488.39 g/mol
LogP6.22
Rot. Bonds6

About N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126043451) has the molecular formula C26H22BrN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126043451
Molecular FormulaC26H22BrN3O2
Molecular Weight488.39 g/mol
Exact Mass487.09
IUPAC NameN-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCC(C)Oc1ccc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1Br
InChIInChI=1S/C26H22BrN3O2/c1-17(2)32-25-13-12-18(14-22(25)27)16-28-30-26(31)21-15-24(19-8-4-3-5-9-19)29-23-11-7-6-10-20(21)23/h3-17H,1-2H3,(H,30,31)/b28-16-
InChIKeyWYLGKEYBHCHLSU-NTFVMDSBSA-N
XLogP6.22
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 56.22
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'}

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Related Compounds

2-phenyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 126042516
methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126052906
N-[(Z)-(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126037928
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040566
2-(2-hydroxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 4505035
N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126048018
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509270
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135544851
2-(4-bromophenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6009364
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
N-[(3-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504168
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 6873433

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126043451) is N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is CC(C)Oc1ccc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1Br.
What is the InChIKey of N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is WYLGKEYBHCHLSU-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H22BrN3O2/c1-17(2)32-25-13-12-18(14-22(25)27)16-28-30-26(31)21-15-24(19-8-4-3-5-9-19)29-23-11-7-6-10-20(21)23/h3-17H,1-2H3,(H,30,31)/b28-16-.
What are the key properties of N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 488.39 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126043451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).