2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile

C15H21N3O — CID 18070890

IUPAC2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile
SMILESCCC(C#N)(c1ccc(OC)cc1)N1CCNCC1
InChIInChI=1S/C15H21N3O/c1-3-15(12-16,18-10-8-17-9-11-18)13-4-6-14(19-2)7-5-13/h4-7,17H,3,8-11H2,1-2H3
InChIKeyQKEKINYIRUICHP-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.73
Rot. Bonds4

About 2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile

2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile (PubChem CID 18070890) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile
PubChem CID18070890
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile
SMILESCCC(C#N)(c1ccc(OC)cc1)N1CCNCC1
InChIInChI=1S/C15H21N3O/c1-3-15(12-16,18-10-8-17-9-11-18)13-4-6-14(19-2)7-5-13/h4-7,17H,3,8-11H2,1-2H3
InChIKeyQKEKINYIRUICHP-UHFFFAOYSA-N
XLogP1.73
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile (CID 18070890) is 2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile is CCC(C#N)(c1ccc(OC)cc1)N1CCNCC1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile?
The InChIKey is QKEKINYIRUICHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-15(12-16,18-10-8-17-9-11-18)13-4-6-14(19-2)7-5-13/h4-7,17H,3,8-11H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile?
2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile has a molecular weight of 259.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile is sourced from PubChem (CID 18070890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).