2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide

C23H29BrN2O4 — CID 19190303

IUPAC2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1OCC
InChIInChI=1S/C23H29BrN2O4/c1-6-28-20-9-8-17(11-22(20)29-7-2)13-25-26-23(27)14-30-21-10-16(5)19(24)12-18(21)15(3)4/h8-13,15H,6-7,14H2,1-5H3,(H,26,27)/b25-13+
InChIKeyHWZQRMHPJITIME-DHRITJCHSA-N
MW477.40 g/mol
LogP5.21
Rot. Bonds10

About 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide (PubChem CID 19190303) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
PubChem CID19190303
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1OCC
InChIInChI=1S/C23H29BrN2O4/c1-6-28-20-9-8-17(11-22(20)29-7-2)13-25-26-23(27)14-30-21-10-16(5)19(24)12-18(21)15(3)4/h8-13,15H,6-7,14H2,1-5H3,(H,26,27)/b25-13+
InChIKeyHWZQRMHPJITIME-DHRITJCHSA-N
XLogP5.21
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.21
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)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 6872996
[4-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6003484
[4-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 3447452
2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135644774
2-(4-bromo-2-ethylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19208379
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)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135825097
2-(2-bromophenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19189983
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide
CID 4115730
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19165701
2-(2,4-dimethylphenoxy)-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]acetamide
CID 17018810

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide (CID 19190303) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(/C=N/NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1OCC.
What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The InChIKey is HWZQRMHPJITIME-DHRITJCHSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-6-28-20-9-8-17(11-22(20)29-7-2)13-25-26-23(27)14-30-21-10-16(5)19(24)12-18(21)15(3)4/h8-13,15H,6-7,14H2,1-5H3,(H,26,27)/b25-13+.
What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide has a molecular weight of 477.40 g/mol, XLogP of 5.21, 10 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)-(3,4-diethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19190303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).