3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

C22H27N3O — CID 54856483

IUPAC3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2ccc(OCCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H27N3O/c23-12-4-13-24-14-16-25(17-15-24)19-21-7-9-22(10-8-21)26-18-11-20-5-2-1-3-6-20/h1-3,5-10H,4,11,13-19H2
InChIKeyUEUHXIRJKFBFFS-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.34
Rot. Bonds8

About 3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856483) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
PubChem CID54856483
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2ccc(OCCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H27N3O/c23-12-4-13-24-14-16-25(17-15-24)19-21-7-9-22(10-8-21)26-18-11-20-5-2-1-3-6-20/h1-3,5-10H,4,11,13-19H2
InChIKeyUEUHXIRJKFBFFS-UHFFFAOYSA-N
XLogP3.34
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856251
3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856256
(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 99957922
1-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine
CID 155537825
3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856254
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile
CID 51075570
3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856414
3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile
CID 54856302
3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856274
3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856534

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (CID 54856483) is 3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(Cc2ccc(OCCc3ccccc3)cc2)CC1.
What is the InChIKey of 3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is UEUHXIRJKFBFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c23-12-4-13-24-14-16-25(17-15-24)19-21-7-9-22(10-8-21)26-18-11-20-5-2-1-3-6-20/h1-3,5-10H,4,11,13-19H2.
What are the key properties of 3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 349.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).