3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

C24H31N3O2 — CID 54856274

IUPAC3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCOc1cccc(CN2CCN(CCC#N)CC2)c1OCCCc1ccccc1
InChIInChI=1S/C24H31N3O2/c1-28-23-12-5-11-22(20-27-17-15-26(16-18-27)14-7-13-25)24(23)29-19-6-10-21-8-3-2-4-9-21/h2-5,8-9,11-12H,6-7,10,14-20H2,1H3
InChIKeyCHGFWCJBUKQFQZ-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.74
Rot. Bonds10

About 3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856274) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
PubChem CID54856274
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCOc1cccc(CN2CCN(CCC#N)CC2)c1OCCCc1ccccc1
InChIInChI=1S/C24H31N3O2/c1-28-23-12-5-11-22(20-27-17-15-26(16-18-27)14-7-13-25)24(23)29-19-6-10-21-8-3-2-4-9-21/h2-5,8-9,11-12H,6-7,10,14-20H2,1H3
InChIKeyCHGFWCJBUKQFQZ-UHFFFAOYSA-N
XLogP3.74
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856251
3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856408
3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile
CID 54856302
3-[4-[(3-methoxy-2-propoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856112
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
3-[4-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]propan-1-amine
CID 54855920
3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine
CID 54855901
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine;dihydrochloride
CID 155541951
2-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methylamino]ethanol
CID 92928362
2-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29212312
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (CID 54856274) is 3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is COc1cccc(CN2CCN(CCC#N)CC2)c1OCCCc1ccccc1.
What is the InChIKey of 3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is CHGFWCJBUKQFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-28-23-12-5-11-22(20-27-17-15-26(16-18-27)14-7-13-25)24(23)29-19-6-10-21-8-3-2-4-9-21/h2-5,8-9,11-12H,6-7,10,14-20H2,1H3.
What are the key properties of 3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 393.53 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).