3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile

C20H28BrN3O2 — CID 54788078

IUPAC3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile
SMILESCCCCCCOc1ccc(C(=O)N2CCN(CCC#N)CC2)cc1Br
InChIInChI=1S/C20H28BrN3O2/c1-2-3-4-5-15-26-19-8-7-17(16-18(19)21)20(25)24-13-11-23(12-14-24)10-6-9-22/h7-8,16H,2-6,10-15H2,1H3
InChIKeyOJCVMVIFEZAKNW-UHFFFAOYSA-N
MW422.37 g/mol
LogP4.08
Rot. Bonds9

About 3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile

3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 54788078) has the molecular formula C20H28BrN3O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is 3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile
PubChem CID54788078
Molecular FormulaC20H28BrN3O2
Molecular Weight422.37 g/mol
Exact Mass421.14
IUPAC Name3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile
SMILESCCCCCCOc1ccc(C(=O)N2CCN(CCC#N)CC2)cc1Br
InChIInChI=1S/C20H28BrN3O2/c1-2-3-4-5-15-26-19-8-7-17(16-18(19)21)20(25)24-13-11-23(12-14-24)10-6-9-22/h7-8,16H,2-6,10-15H2,1H3
InChIKeyOJCVMVIFEZAKNW-UHFFFAOYSA-N
XLogP4.08
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone
CID 17174712
3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788125
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
(4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56544785
3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
CID 115347996
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methylpropoxy)benzamide
CID 54788393
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
CID 54788390
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
CID 28705418
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate
CID 54788465
3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43878252

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile (CID 54788078) is 3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile is CCCCCCOc1ccc(C(=O)N2CCN(CCC#N)CC2)cc1Br.
What is the InChIKey of 3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is OJCVMVIFEZAKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O2/c1-2-3-4-5-15-26-19-8-7-17(16-18(19)21)20(25)24-13-11-23(12-14-24)10-6-9-22/h7-8,16H,2-6,10-15H2,1H3.
What are the key properties of 3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile?
3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 422.37 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54788078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).