4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide

C25H33BrN2O3 — CID 19208259

IUPAC4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)CCCOc2ccc(CC)cc2Br)cc1
InChIInChI=1S/C25H33BrN2O3/c1-3-5-6-7-16-30-22-13-10-21(11-14-22)19-27-28-25(29)9-8-17-31-24-15-12-20(4-2)18-23(24)26/h10-15,18-19H,3-9,16-17H2,1-2H3,(H,28,29)/b27-19+
InChIKeyHVMGZNIFMIWQQY-ZXVVBBHZSA-N
MW489.45 g/mol
LogP6.28
Rot. Bonds14

About 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide

4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide (PubChem CID 19208259) has the molecular formula C25H33BrN2O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide
PubChem CID19208259
Molecular FormulaC25H33BrN2O3
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)CCCOc2ccc(CC)cc2Br)cc1
InChIInChI=1S/C25H33BrN2O3/c1-3-5-6-7-16-30-22-13-10-21(11-14-22)19-27-28-25(29)9-8-17-31-24-15-12-20(4-2)18-23(24)26/h10-15,18-19H,3-9,16-17H2,1-2H3,(H,28,29)/b27-19+
InChIKeyHVMGZNIFMIWQQY-ZXVVBBHZSA-N
XLogP6.28
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 56.28
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

4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-ethoxyphenyl)methylideneamino]butanamide
CID 19208210
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-bromophenyl)methylideneamino]butanamide
CID 19208191
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide
CID 19208220
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]butanamide
CID 19208201
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
2-(2-bromo-4-ethylphenoxy)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 4628409
2-(4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
CID 19190683
4-(2-bromo-4-ethylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide
CID 19208240
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(2-ethoxyphenyl)methylideneamino]butanamide
CID 19208224
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide
CID 19208237

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide?
The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide (CID 19208259) is 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide is CCCCCCOc1ccc(/C=N/NC(=O)CCCOc2ccc(CC)cc2Br)cc1.
What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide?
The InChIKey is HVMGZNIFMIWQQY-ZXVVBBHZSA-N. The full InChI is InChI=1S/C25H33BrN2O3/c1-3-5-6-7-16-30-22-13-10-21(11-14-22)19-27-28-25(29)9-8-17-31-24-15-12-20(4-2)18-23(24)26/h10-15,18-19H,3-9,16-17H2,1-2H3,(H,28,29)/b27-19+.
What are the key properties of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide?
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide has a molecular weight of 489.45 g/mol, XLogP of 6.28, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 19208259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).