4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide

C17H26BrN3O2 — CID 119393381

IUPAC4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
SMILESO=C(CCCOc1ccccc1Br)NCCCN1CCNCC1
InChIInChI=1S/C17H26BrN3O2/c18-15-5-1-2-6-16(15)23-14-3-7-17(22)20-8-4-11-21-12-9-19-10-13-21/h1-2,5-6,19H,3-4,7-14H2,(H,20,22)
InChIKeyWPMVHBBMWLPYHS-UHFFFAOYSA-N
MW384.32 g/mol
LogP2.02
Rot. Bonds9

About 4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide

4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide (PubChem CID 119393381) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
PubChem CID119393381
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Name4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
SMILESO=C(CCCOc1ccccc1Br)NCCCN1CCNCC1
InChIInChI=1S/C17H26BrN3O2/c18-15-5-1-2-6-16(15)23-14-3-7-17(22)20-8-4-11-21-12-9-19-10-13-21/h1-2,5-6,19H,3-4,7-14H2,(H,20,22)
InChIKeyWPMVHBBMWLPYHS-UHFFFAOYSA-N
XLogP2.02
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenoxy)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391836
1-[4-(2-bromophenoxy)butyl]piperazine
CID 2944247
4-(2-ethoxyphenoxy)-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119449031
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine
CID 2298410
N-[4-oxo-4-(3-piperazin-1-ylpropylamino)butyl]benzamide
CID 119394389
3-(4-fluorophenoxy)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391711
N-(2-acetamidoethyl)-4-(2-bromophenoxy)butanamide
CID 47038930
2-(2-fluorophenoxy)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119392768
4-oxo-4-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119394229
2-(2-tert-butylphenoxy)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392853
4-fluoro-N-[4-oxo-4-(3-piperazin-1-ylpropylamino)butyl]benzamide
CID 119391611
4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide
CID 47040734

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide?
The IUPAC name of 4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide (CID 119393381) is 4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide?
The canonical SMILES for 4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide is O=C(CCCOc1ccccc1Br)NCCCN1CCNCC1.
What is the InChIKey of 4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide?
The InChIKey is WPMVHBBMWLPYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c18-15-5-1-2-6-16(15)23-14-3-7-17(22)20-8-4-11-21-12-9-19-10-13-21/h1-2,5-6,19H,3-4,7-14H2,(H,20,22).
What are the key properties of 4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide?
4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide has a molecular weight of 384.32 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide is sourced from PubChem (CID 119393381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).