4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide

C15H18BrN3O2 — CID 47040734

IUPAC4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide
SMILESO=C(CCCOc1ccccc1Br)NCCn1ccnc1
InChIInChI=1S/C15H18BrN3O2/c16-13-4-1-2-5-14(13)21-11-3-6-15(20)18-8-10-19-9-7-17-12-19/h1-2,4-5,7,9,12H,3,6,8,10-11H2,(H,18,20)
InChIKeyLJZDQUWJRMUKOH-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.62
Rot. Bonds8

About 4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide

4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide (PubChem CID 47040734) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide.

Molecular Properties

Compound Name4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide
PubChem CID47040734
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide
SMILESO=C(CCCOc1ccccc1Br)NCCn1ccnc1
InChIInChI=1S/C15H18BrN3O2/c16-13-4-1-2-5-14(13)21-11-3-6-15(20)18-8-10-19-9-7-17-12-19/h1-2,4-5,7,9,12H,3,6,8,10-11H2,(H,18,20)
InChIKeyLJZDQUWJRMUKOH-UHFFFAOYSA-N
XLogP2.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-4-(2-bromophenoxy)butanamide
CID 47038930
4-(2,4-dichlorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 2842888
6-(2-imidazol-1-ylethylamino)-6-oxohexanoic acid
CID 61325108
N-(2-imidazol-1-ylethyl)-3-oxo-3-phenylpropanamide
CID 110473171
N-(3-imidazol-1-ylpropyl)-4-(4-methylphenoxy)butanamide
CID 21367237
2-(2-cyanophenoxy)-N-(2-imidazol-1-ylethyl)acetamide
CID 60716733
4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
CID 119393381
2-(2-bromophenoxy)-1-[6-(2-imidazol-1-ylethylamino)-3-pyridinyl]ethanone
CID 57394961
2-(2-aminophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide
CID 28993548
4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 47040146
4-amino-N-(2-imidazol-1-ylethyl)-4-phenylbutanamide
CID 63323955
3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide
CID 60586152

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide?
The IUPAC name of 4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide (CID 47040734) is 4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide.
What is the SMILES notation for 4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide?
The canonical SMILES for 4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide is O=C(CCCOc1ccccc1Br)NCCn1ccnc1.
What is the InChIKey of 4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide?
The InChIKey is LJZDQUWJRMUKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c16-13-4-1-2-5-14(13)21-11-3-6-15(20)18-8-10-19-9-7-17-12-19/h1-2,4-5,7,9,12H,3,6,8,10-11H2,(H,18,20).
What are the key properties of 4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide?
4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide has a molecular weight of 352.23 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide is sourced from PubChem (CID 47040734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).