4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide

C17H23BrN2O3 — CID 17459733

IUPAC4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
SMILESO=C(CCCOc1cccc(Br)c1)NCCC(=O)N1CCCC1
InChIInChI=1S/C17H23BrN2O3/c18-14-5-3-6-15(13-14)23-12-4-7-16(21)19-9-8-17(22)20-10-1-2-11-20/h3,5-6,13H,1-2,4,7-12H2,(H,19,21)
InChIKeyIKXTTZLMFXKWJT-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.74
Rot. Bonds8

About 4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide

4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide (PubChem CID 17459733) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
PubChem CID17459733
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
SMILESO=C(CCCOc1cccc(Br)c1)NCCC(=O)N1CCCC1
InChIInChI=1S/C17H23BrN2O3/c18-14-5-3-6-15(13-14)23-12-4-7-16(21)19-9-8-17(22)20-10-1-2-11-20/h3,5-6,13H,1-2,4,7-12H2,(H,19,21)
InChIKeyIKXTTZLMFXKWJT-UHFFFAOYSA-N
XLogP2.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide
CID 134014552
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112768149
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119746365
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 86923266
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide
CID 119548665
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The IUPAC name of 4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide (CID 17459733) is 4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The canonical SMILES for 4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide is O=C(CCCOc1cccc(Br)c1)NCCC(=O)N1CCCC1.
What is the InChIKey of 4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The InChIKey is IKXTTZLMFXKWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c18-14-5-3-6-15(13-14)23-12-4-7-16(21)19-9-8-17(22)20-10-1-2-11-20/h3,5-6,13H,1-2,4,7-12H2,(H,19,21).
What are the key properties of 4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide has a molecular weight of 383.29 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide is sourced from PubChem (CID 17459733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).