2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide

C29H28BrN3O2 — CID 3701073

IUPAC2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide
SMILESCCCCCC=NNC(=O)COc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C29H28BrN3O2/c1-2-3-4-8-17-31-33-29(34)20-35-24-14-11-22(12-15-24)28-19-25(21-9-6-5-7-10-21)26-18-23(30)13-16-27(26)32-28/h5-7,9-19H,2-4,8,20H2,1H3,(H,33,34)
InChIKeyZWZYMAADIUTQSX-UHFFFAOYSA-N
MW530.47 g/mol
LogP7.39
Rot. Bonds10

About 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide

2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide (PubChem CID 3701073) has the molecular formula C29H28BrN3O2 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide.

Molecular Properties

Compound Name2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide
PubChem CID3701073
Molecular FormulaC29H28BrN3O2
Molecular Weight530.47 g/mol
Exact Mass529.14
IUPAC Name2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide
SMILESCCCCCC=NNC(=O)COc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C29H28BrN3O2/c1-2-3-4-8-17-31-33-29(34)20-35-24-14-11-22(12-15-24)28-19-25(21-9-6-5-7-10-21)26-18-23(30)13-16-27(26)32-28/h5-7,9-19H,2-4,8,20H2,1H3,(H,33,34)
InChIKeyZWZYMAADIUTQSX-UHFFFAOYSA-N
XLogP7.39
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide
CID 6138931
2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 6248355
2-[4-(6-chloro-4-phenylquinolin-2-yl)phenoxy]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6883884
2-[4-(6-chloro-4-phenylquinolin-2-yl)phenoxy]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 75361373
6-bromo-2-[3-(6-bromo-4-phenylquinolin-2-yl)-4-hexoxyphenyl]-4-phenylquinoline
CID 101209991
potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate
CID 23711749
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide
CID 40830884
N-[(E)-heptan-2-ylideneamino]-2-(4-phenylphenoxy)acetamide
CID 54784739
N-[4-(6-bromo-4-phenylquinolin-2-yl)phenyl]methanesulfonamide
CID 1264811
2-phenoxy-N-[(Z)-propylideneamino]acetamide
CID 6119028
2-[4-[3-cyano-2-[2-[(2E)-2-[(3,4-didecoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-6-[4-[2-[(2E)-2-[(3,4-didecoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-4-pyridinyl]phenoxy]-N-[(E)-(3,4-didecoxyphenyl)methylideneamino]acetamide
CID 177476433

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide?
The IUPAC name of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide (CID 3701073) is 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide.
What is the SMILES notation for 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide?
The canonical SMILES for 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide is CCCCCC=NNC(=O)COc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide?
The InChIKey is ZWZYMAADIUTQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O2/c1-2-3-4-8-17-31-33-29(34)20-35-24-14-11-22(12-15-24)28-19-25(21-9-6-5-7-10-21)26-18-23(30)13-16-27(26)32-28/h5-7,9-19H,2-4,8,20H2,1H3,(H,33,34).
What are the key properties of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide?
2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide has a molecular weight of 530.47 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide is sourced from PubChem (CID 3701073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).