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

C18H27N3O2 — CID 54856414

IUPAC3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCCOCCOc1cccc(CN2CCN(CCC#N)CC2)c1
InChIInChI=1S/C18H27N3O2/c1-2-22-13-14-23-18-6-3-5-17(15-18)16-21-11-9-20(10-12-21)8-4-7-19/h3,5-6,15H,2,4,8-14,16H2,1H3
InChIKeyPELLNCCBXGJBPA-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.13
Rot. Bonds9

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

3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856414) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
PubChem CID54856414
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCCOCCOc1cccc(CN2CCN(CCC#N)CC2)c1
InChIInChI=1S/C18H27N3O2/c1-2-22-13-14-23-18-6-3-5-17(15-18)16-21-11-9-20(10-12-21)8-4-7-19/h3,5-6,15H,2,4,8-14,16H2,1H3
InChIKeyPELLNCCBXGJBPA-UHFFFAOYSA-N
XLogP2.13
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856254
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634
4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 75514793
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856256
1-(2-ethoxyethoxy)-3-ethylbenzene
CID 60642871
3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856379
4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile
CID 99835245
1,3-bis[2-(2-ethoxyethoxy)ethoxy]benzene
CID 118036057
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856519
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (CID 54856414) is 3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is CCOCCOc1cccc(CN2CCN(CCC#N)CC2)c1.
What is the InChIKey of 3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is PELLNCCBXGJBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-22-13-14-23-18-6-3-5-17(15-18)16-21-11-9-20(10-12-21)8-4-7-19/h3,5-6,15H,2,4,8-14,16H2,1H3.
What are the key properties of 3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 317.43 g/mol, XLogP of 2.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).