2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide

C22H22BrN3O2 — CID 3509073

IUPAC2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide
SMILESCc1cc(OCC(=O)NN=Cc2cccc3cccnc23)c(C(C)C)cc1Br
InChIInChI=1S/C22H22BrN3O2/c1-14(2)18-11-19(23)15(3)10-20(18)28-13-21(27)26-25-12-17-7-4-6-16-8-5-9-24-22(16)17/h4-12,14H,13H2,1-3H3,(H,26,27)
InChIKeyIBDAFOHZLVWRMN-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.96
Rot. Bonds6

About 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide (PubChem CID 3509073) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide
PubChem CID3509073
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide
SMILESCc1cc(OCC(=O)NN=Cc2cccc3cccnc23)c(C(C)C)cc1Br
InChIInChI=1S/C22H22BrN3O2/c1-14(2)18-11-19(23)15(3)10-20(18)28-13-21(27)26-25-12-17-7-4-6-16-8-5-9-24-22(16)17/h4-12,14H,13H2,1-3H3,(H,26,27)
InChIKeyIBDAFOHZLVWRMN-UHFFFAOYSA-N
XLogP4.96
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.96
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-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 19190225
2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190270
2-(2-methoxyphenoxy)-N-[(Z)-quinolin-8-ylmethylideneamino]acetamide
CID 5413897
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 6872996
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190850
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide
CID 4115730
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19190303
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 6068870
2-(4-chlorophenoxy)-N-[(E)-quinolin-8-ylmethylideneamino]acetamide
CID 6897199
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19190814
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135716692
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 135627845

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide (CID 3509073) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide is Cc1cc(OCC(=O)NN=Cc2cccc3cccnc23)c(C(C)C)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide?
The InChIKey is IBDAFOHZLVWRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-14(2)18-11-19(23)15(3)10-20(18)28-13-21(27)26-25-12-17-7-4-6-16-8-5-9-24-22(16)17/h4-12,14H,13H2,1-3H3,(H,26,27).
What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide?
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide has a molecular weight of 440.34 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide is sourced from PubChem (CID 3509073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).