2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide

C22H27BrN2O4 — CID 6872996

IUPAC2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(OC)cc1/C=N/NC(=O)COc1cc(C)c(Br)cc1C(C)C
InChIInChI=1S/C22H27BrN2O4/c1-6-28-20-8-7-17(27-5)10-16(20)12-24-25-22(26)13-29-21-9-15(4)19(23)11-18(21)14(2)3/h7-12,14H,6,13H2,1-5H3,(H,25,26)/b24-12+
InChIKeyVHKCKQMWOWXPJG-WYMPLXKRSA-N
MW463.37 g/mol
LogP4.82
Rot. Bonds9

About 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 6872996) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
PubChem CID6872996
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(OC)cc1/C=N/NC(=O)COc1cc(C)c(Br)cc1C(C)C
InChIInChI=1S/C22H27BrN2O4/c1-6-28-20-8-7-17(27-5)10-16(20)12-24-25-22(26)13-29-21-9-15(4)19(23)11-18(21)14(2)3/h7-12,14H,6,13H2,1-5H3,(H,25,26)/b24-12+
InChIKeyVHKCKQMWOWXPJG-WYMPLXKRSA-N
XLogP4.82
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19190303
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide
CID 4115730
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19207980
N-[(Z)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5457854
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190850
[4-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 3447452
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
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6869999
2-(3-chlorophenoxy)-N-[(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 4603346
N-[(2-ethoxy-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 1365002
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide
CID 3509073

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide (CID 6872996) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide is CCOc1ccc(OC)cc1/C=N/NC(=O)COc1cc(C)c(Br)cc1C(C)C.
What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is VHKCKQMWOWXPJG-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-6-28-20-8-7-17(27-5)10-16(20)12-24-25-22(26)13-29-21-9-15(4)19(23)11-18(21)14(2)3/h7-12,14H,6,13H2,1-5H3,(H,25,26)/b24-12+.
What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 463.37 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6872996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).