3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

C30H35N3O4 — CID 54856256

IUPAC3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2ccc(OCCOc3ccccc3)cc2OCCOc2ccccc2)CC1
InChIInChI=1S/C30H35N3O4/c31-14-7-15-32-16-18-33(19-17-32)25-26-12-13-29(36-21-20-34-27-8-3-1-4-9-27)24-30(26)37-23-22-35-28-10-5-2-6-11-28/h1-6,8-13,24H,7,15-23,25H2
InChIKeyGYNNXPFEMPQGBW-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.63
Rot. Bonds14

About 3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856256) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
PubChem CID54856256
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2ccc(OCCOc3ccccc3)cc2OCCOc2ccccc2)CC1
InChIInChI=1S/C30H35N3O4/c31-14-7-15-32-16-18-33(19-17-32)25-26-12-13-29(36-21-20-34-27-8-3-1-4-9-27)24-30(26)37-23-22-35-28-10-5-2-6-11-28/h1-6,8-13,24H,7,15-23,25H2
InChIKeyGYNNXPFEMPQGBW-UHFFFAOYSA-N
XLogP4.63
TPSA67.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856519
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
3-[4-[[3-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856414
3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856254
3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856517
3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856451
3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856274
3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856251
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
CID 54584728
(2S)-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]pentanedinitrile
CID 32526421
3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile
CID 54856302

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (CID 54856256) is 3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(Cc2ccc(OCCOc3ccccc3)cc2OCCOc2ccccc2)CC1.
What is the InChIKey of 3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is GYNNXPFEMPQGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c31-14-7-15-32-16-18-33(19-17-32)25-26-12-13-29(36-21-20-34-27-8-3-1-4-9-27)24-30(26)37-23-22-35-28-10-5-2-6-11-28/h1-6,8-13,24H,7,15-23,25H2.
What are the key properties of 3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 501.63 g/mol, XLogP of 4.63, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).