2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile

C13H25N3O — CID 104647613

IUPAC2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CCCCOC)CC1
InChIInChI=1S/C13H25N3O/c1-3-13(12-14)16-9-7-15(8-10-16)6-4-5-11-17-2/h13H,3-11H2,1-2H3
InChIKeyVZOWBVLBFXXOEH-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.33
Rot. Bonds7

About 2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile

2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile (PubChem CID 104647613) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile
PubChem CID104647613
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CCCCOC)CC1
InChIInChI=1S/C13H25N3O/c1-3-13(12-14)16-9-7-15(8-10-16)6-4-5-11-17-2/h13H,3-11H2,1-2H3
InChIKeyVZOWBVLBFXXOEH-UHFFFAOYSA-N
XLogP1.33
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.33
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

2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile
CID 63339270
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butanenitrile
CID 55211744
2-(4-hexylpiperazin-1-yl)pentanenitrile
CID 63339849
1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine
CID 104649698
2-[4-(2,2-difluoroethyl)piperazin-1-yl]butanenitrile
CID 55219345
3-methoxy-2-(4-methylpiperazin-1-yl)propanenitrile
CID 130166847
4-(1-cyanopropyl)-N-(2-methoxyethyl)piperazine-1-sulfonamide
CID 114815136
2-[4-(4-methylpentyl)piperazin-1-yl]pentanenitrile
CID 83156288
2-[4-(1-cyanopropyl)piperazin-1-yl]-N-methylacetamide
CID 63339132
2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile
CID 63339572
propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate
CID 63339566
1-(2-bromoethyl)-4-(4-methoxybutyl)piperazine
CID 104649772

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile (CID 104647613) is 2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(CCCCOC)CC1.
What is the InChIKey of 2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile?
The InChIKey is VZOWBVLBFXXOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-3-13(12-14)16-9-7-15(8-10-16)6-4-5-11-17-2/h13H,3-11H2,1-2H3.
What are the key properties of 2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile?
2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile has a molecular weight of 239.36 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 104647613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).