2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile

C18H27N3O — CID 139471487

IUPAC2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile
SMILESCCC(C#N)(CCOC)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O/c1-3-18(16-19,9-14-22-2)21-12-10-20(11-13-21)15-17-7-5-4-6-8-17/h4-8H,3,9-15H2,1-2H3
InChIKeyDHSLJVNZSOBQBZ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.51
Rot. Bonds7

About 2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile

2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile (PubChem CID 139471487) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile
PubChem CID139471487
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile
SMILESCCC(C#N)(CCOC)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O/c1-3-18(16-19,9-14-22-2)21-12-10-20(11-13-21)15-17-7-5-4-6-8-17/h4-8H,3,9-15H2,1-2H3
InChIKeyDHSLJVNZSOBQBZ-UHFFFAOYSA-N
XLogP2.51
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile
CID 79007580
1-benzyl-4-tert-butylpiperazine
CID 3591937
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile
CID 60702946
1-(4-benzylpiperazin-1-yl)-3-ethylpentan-3-amine
CID 18430970
bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane
CID 162104862
2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-6-methylpyrimidin-4-amine
CID 112911357
4-benzyl-N-ethylpiperazin-1-amine
CID 67164318
1-benzylpyrrolidine;propane
CID 143692089
1-benzyl-4-(2-methoxyethyl)piperidin-4-amine
CID 83912968
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile (CID 139471487) is 2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile is CCC(C#N)(CCOC)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile?
The InChIKey is DHSLJVNZSOBQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-18(16-19,9-14-22-2)21-12-10-20(11-13-21)15-17-7-5-4-6-8-17/h4-8H,3,9-15H2,1-2H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile?
2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile has a molecular weight of 301.43 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-2-ethyl-4-methoxybutanenitrile is sourced from PubChem (CID 139471487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).