2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide

C16H23BrN2O2 — CID 54784717

IUPAC2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide
SMILESCCCCC/C(C)=N/NC(=O)COc1ccc(Br)cc1C
InChIInChI=1S/C16H23BrN2O2/c1-4-5-6-7-13(3)18-19-16(20)11-21-15-9-8-14(17)10-12(15)2/h8-10H,4-7,11H2,1-3H3,(H,19,20)/b18-13+
InChIKeyNDZIRGOXROITAV-QGOAFFKASA-N
MW355.28 g/mol
LogP4.21
Rot. Bonds8

About 2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide

2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide (PubChem CID 54784717) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide
PubChem CID54784717
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide
SMILESCCCCC/C(C)=N/NC(=O)COc1ccc(Br)cc1C
InChIInChI=1S/C16H23BrN2O2/c1-4-5-6-7-13(3)18-19-16(20)11-21-15-9-8-14(17)10-12(15)2/h8-10H,4-7,11H2,1-3H3,(H,19,20)/b18-13+
InChIKeyNDZIRGOXROITAV-QGOAFFKASA-N
XLogP4.21
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4147649
2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide
CID 54785679
N-[(E)-heptan-2-ylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 54784829
2-(4-bromo-2-methylphenoxy)-N-[(E)-1-cyclopropylethylideneamino]acetamide
CID 5420418
3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 4135097
(3Z)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 6018411
2-(4-bromo-2-methylphenoxy)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135625886
2-(2,4-dibromophenoxy)-N-[(Z)-1-phenylpentylideneamino]acetamide
CID 6527293
2-(2,4-dibromophenoxy)-N-[(E)-1-phenylpentylideneamino]acetamide
CID 6123992
2-(4-bromo-2-methylphenoxy)-N-[3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]propyl]acetamide
CID 4981184
2-(4-bromo-2-methylphenoxy)-N-[1-(furan-2-yl)ethylideneamino]acetamide
CID 3424062
2-(4-bromo-2-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 695854

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide (CID 54784717) is 2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide is CCCCC/C(C)=N/NC(=O)COc1ccc(Br)cc1C.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide?
The InChIKey is NDZIRGOXROITAV-QGOAFFKASA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-4-5-6-7-13(3)18-19-16(20)11-21-15-9-8-14(17)10-12(15)2/h8-10H,4-7,11H2,1-3H3,(H,19,20)/b18-13+.
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide?
2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide has a molecular weight of 355.28 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide is sourced from PubChem (CID 54784717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).