2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile

C17H25N3O — CID 63609172

IUPAC2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
SMILESCN1CCN(CCOc2ccc(CC#N)cc2)CC1(C)C
InChIInChI=1S/C17H25N3O/c1-17(2)14-20(11-10-19(17)3)12-13-21-16-6-4-15(5-7-16)8-9-18/h4-7H,8,10-14H2,1-3H3
InChIKeyHCOCWVHBSSTNSU-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.16
Rot. Bonds5

About 2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile

2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile (PubChem CID 63609172) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
PubChem CID63609172
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
SMILESCN1CCN(CCOc2ccc(CC#N)cc2)CC1(C)C
InChIInChI=1S/C17H25N3O/c1-17(2)14-20(11-10-19(17)3)12-13-21-16-6-4-15(5-7-16)8-9-18/h4-7H,8,10-14H2,1-3H3
InChIKeyHCOCWVHBSSTNSU-UHFFFAOYSA-N
XLogP2.16
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 43288567
4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline
CID 63602967
2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
CID 43586007
2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile
CID 60584902
2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile
CID 61419077
2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile
CID 115688495
2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 62928760
2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile
CID 114341059
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
CID 43289842
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243687

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile (CID 63609172) is 2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile is CN1CCN(CCOc2ccc(CC#N)cc2)CC1(C)C.
What is the InChIKey of 2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile?
The InChIKey is HCOCWVHBSSTNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17(2)14-20(11-10-19(17)3)12-13-21-16-6-4-15(5-7-16)8-9-18/h4-7H,8,10-14H2,1-3H3.
What are the key properties of 2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile?
2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 63609172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).