2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile

C16H23N3O — CID 63339160

IUPAC2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C16H23N3O/c1-15(14-17)19-11-9-18(10-12-19)8-5-13-20-16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-13H2,1H3
InChIKeyBQYZSDPZHPZEST-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.99
Rot. Bonds6

About 2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile

2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile (PubChem CID 63339160) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
PubChem CID63339160
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C16H23N3O/c1-15(14-17)19-11-9-18(10-12-19)8-5-13-20-16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-13H2,1H3
InChIKeyBQYZSDPZHPZEST-UHFFFAOYSA-N
XLogP1.99
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
CID 63340060
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
1-(3-phenoxypropyl)piperazine
CID 2760351
2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile
CID 63338683
1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane
CID 80668169
1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
CID 70449533
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
N-butan-2-yl-2-[4-(3-phenoxypropyl)piperazin-1-yl]acetamide
CID 134045424

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile (CID 63339160) is 2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(CCCOc2ccccc2)CC1.
What is the InChIKey of 2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile?
The InChIKey is BQYZSDPZHPZEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-15(14-17)19-11-9-18(10-12-19)8-5-13-20-16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-13H2,1H3.
What are the key properties of 2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile?
2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile has a molecular weight of 273.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63339160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).