3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

C24H30BrN3O2 — CID 54856408

IUPAC3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCOc1cc(CN2CCN(CCC#N)CC2)cc(Br)c1OCCCc1ccccc1
InChIInChI=1S/C24H30BrN3O2/c1-29-23-18-21(19-28-14-12-27(13-15-28)11-6-10-26)17-22(25)24(23)30-16-5-9-20-7-3-2-4-8-20/h2-4,7-8,17-18H,5-6,9,11-16,19H2,1H3
InChIKeyOGAPWRYRPNTRGQ-UHFFFAOYSA-N
MW472.43 g/mol
LogP4.50
Rot. Bonds10

About 3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856408) has the molecular formula C24H30BrN3O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is 3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
PubChem CID54856408
Molecular FormulaC24H30BrN3O2
Molecular Weight472.43 g/mol
Exact Mass471.15
IUPAC Name3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCOc1cc(CN2CCN(CCC#N)CC2)cc(Br)c1OCCCc1ccccc1
InChIInChI=1S/C24H30BrN3O2/c1-29-23-18-21(19-28-14-12-27(13-15-28)11-6-10-26)17-22(25)24(23)30-16-5-9-20-7-3-2-4-8-20/h2-4,7-8,17-18H,5-6,9,11-16,19H2,1H3
InChIKeyOGAPWRYRPNTRGQ-UHFFFAOYSA-N
XLogP4.50
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]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

3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856274
3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856251
3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile
CID 54856302
3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856511
1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
CID 43622757
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856379
[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
CID 43622210
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856254
4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde
CID 87531019

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (CID 54856408) is 3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is COc1cc(CN2CCN(CCC#N)CC2)cc(Br)c1OCCCc1ccccc1.
What is the InChIKey of 3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is OGAPWRYRPNTRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O2/c1-29-23-18-21(19-28-14-12-27(13-15-28)11-6-10-26)17-22(25)24(23)30-16-5-9-20-7-3-2-4-8-20/h2-4,7-8,17-18H,5-6,9,11-16,19H2,1H3.
What are the key properties of 3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 472.43 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).