2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide

C25H33BrN2O4 — CID 19190052

IUPAC2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
SMILESCCCCCOc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1OC
InChIInChI=1S/C25H33BrN2O4/c1-6-7-8-13-31-22-11-9-18(14-23(22)30-5)16-27-28-24(29)17-32-21-12-10-19(26)15-20(21)25(2,3)4/h9-12,14-16H,6-8,13,17H2,1-5H3,(H,28,29)/b27-16+
InChIKeyFOOIQFDNRFMHJT-JVWAILMASA-N
MW505.45 g/mol
LogP5.85
Rot. Bonds11

About 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide

2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide (PubChem CID 19190052) has the molecular formula C25H33BrN2O4 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
PubChem CID19190052
Molecular FormulaC25H33BrN2O4
Molecular Weight505.45 g/mol
Exact Mass504.16
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
SMILESCCCCCOc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1OC
InChIInChI=1S/C25H33BrN2O4/c1-6-7-8-13-31-22-11-9-18(14-23(22)30-5)16-27-28-24(29)17-32-21-12-10-19(26)15-20(21)25(2,3)4/h9-12,14-16H,6-8,13,17H2,1-5H3,(H,28,29)/b27-16+
InChIKeyFOOIQFDNRFMHJT-JVWAILMASA-N
XLogP5.85
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190083
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 19207986
2-(2,4-dibromophenoxy)-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 19189995
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 19189754
2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190081
2-(4-bromo-2-ethylphenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19208361
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190069
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19169737
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 19189602
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-tert-butylphenoxy)acetamide
CID 19165700
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide (CID 19190052) is 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide is CCCCCOc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1OC.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide?
The InChIKey is FOOIQFDNRFMHJT-JVWAILMASA-N. The full InChI is InChI=1S/C25H33BrN2O4/c1-6-7-8-13-31-22-11-9-18(14-23(22)30-5)16-27-28-24(29)17-32-21-12-10-19(26)15-20(21)25(2,3)4/h9-12,14-16H,6-8,13,17H2,1-5H3,(H,28,29)/b27-16+.
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide has a molecular weight of 505.45 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19190052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).