2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide

C19H28BrN3O3 — CID 134014552

IUPAC2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)CCCOc2cccc(Br)c2)CC1
InChIInChI=1S/C19H28BrN3O3/c1-2-8-21-18(24)15-22-9-11-23(12-10-22)19(25)7-4-13-26-17-6-3-5-16(20)14-17/h3,5-6,14H,2,4,7-13,15H2,1H3,(H,21,24)
InChIKeyHGEAHIURPBEXRI-UHFFFAOYSA-N
MW426.36 g/mol
LogP2.28
Rot. Bonds9

About 2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide

2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 134014552) has the molecular formula C19H28BrN3O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is 2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide
PubChem CID134014552
Molecular FormulaC19H28BrN3O3
Molecular Weight426.36 g/mol
Exact Mass425.13
IUPAC Name2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)CCCOc2cccc(Br)c2)CC1
InChIInChI=1S/C19H28BrN3O3/c1-2-8-21-18(24)15-22-9-11-23(12-10-22)19(25)7-4-13-26-17-6-3-5-16(20)14-17/h3,5-6,14H,2,4,7-13,15H2,1H3,(H,21,24)
InChIKeyHGEAHIURPBEXRI-UHFFFAOYSA-N
XLogP2.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 52.28
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

2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 86923266
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 17459733
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761846
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33267493
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
2-[4-(4-hydroxybutanoyl)piperazin-1-yl]-N-propylacetamide
CID 79203329
2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide
CID 134014572

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide (CID 134014552) is 2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCN(C(=O)CCCOc2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide?
The InChIKey is HGEAHIURPBEXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O3/c1-2-8-21-18(24)15-22-9-11-23(12-10-22)19(25)7-4-13-26-17-6-3-5-16(20)14-17/h3,5-6,14H,2,4,7-13,15H2,1H3,(H,21,24).
What are the key properties of 2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide?
2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 426.36 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide is sourced from PubChem (CID 134014552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).