2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile

C18H35N3O — CID 139471491

IUPAC2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile
SMILESCC(C)CCN1CCN(C(C)(C#N)CCOC(C)(C)C)CC1
InChIInChI=1S/C18H35N3O/c1-16(2)7-9-20-10-12-21(13-11-20)18(6,15-19)8-14-22-17(3,4)5/h16H,7-14H2,1-6H3
InChIKeyZGEHBZSTRHBXMC-UHFFFAOYSA-N
MW309.50 g/mol
LogP3.14
Rot. Bonds7

About 2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile

2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile (PubChem CID 139471491) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile
PubChem CID139471491
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Name2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile
SMILESCC(C)CCN1CCN(C(C)(C#N)CCOC(C)(C)C)CC1
InChIInChI=1S/C18H35N3O/c1-16(2)7-9-20-10-12-21(13-11-20)18(6,15-19)8-14-22-17(3,4)5/h16H,7-14H2,1-6H3
InChIKeyZGEHBZSTRHBXMC-UHFFFAOYSA-N
XLogP3.14
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile?
The IUPAC name of 2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile (CID 139471491) is 2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile?
The canonical SMILES for 2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile is CC(C)CCN1CCN(C(C)(C#N)CCOC(C)(C)C)CC1.
What is the InChIKey of 2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile?
The InChIKey is ZGEHBZSTRHBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O/c1-16(2)7-9-20-10-12-21(13-11-20)18(6,15-19)8-14-22-17(3,4)5/h16H,7-14H2,1-6H3.
What are the key properties of 2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile?
2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile has a molecular weight of 309.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(3-methylbutyl)piperazin-1-yl]-4-[(2-methylpropan-2-yl)oxy]butanenitrile is sourced from PubChem (CID 139471491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).