3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile

C30H51N3O2 — CID 54856519

IUPAC3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCCCCCCCCOc1ccc(CN2CCN(CCC#N)CC2)c(OCCCCCCCC)c1
InChIInChI=1S/C30H51N3O2/c1-3-5-7-9-11-13-24-34-29-17-16-28(27-33-22-20-32(21-23-33)19-15-18-31)30(26-29)35-25-14-12-10-8-6-4-2/h16-17,26H,3-15,19-25,27H2,1-2H3
InChIKeyIJRHOIVTVMXJOJ-UHFFFAOYSA-N
MW485.76 g/mol
LogP7.20
Rot. Bonds20

About 3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile

3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856519) has the molecular formula C30H51N3O2 and a molecular weight of 485.76 g/mol. Its IUPAC name is 3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile
PubChem CID54856519
Molecular FormulaC30H51N3O2
Molecular Weight485.76 g/mol
Exact Mass485.40
IUPAC Name3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCCCCCCCCOc1ccc(CN2CCN(CCC#N)CC2)c(OCCCCCCCC)c1
InChIInChI=1S/C30H51N3O2/c1-3-5-7-9-11-13-24-34-29-17-16-28(27-33-22-20-32(21-23-33)19-15-18-31)30(26-29)35-25-14-12-10-8-6-4-2/h16-17,26H,3-15,19-25,27H2,1-2H3
InChIKeyIJRHOIVTVMXJOJ-UHFFFAOYSA-N
XLogP7.20
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 57.20
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-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856256
3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856337
3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856254
[2,4-di(docosoxy)phenyl]methanamine
CID 66652643
3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788078
3-[4-[(2-decoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856258
3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788125
3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856517
(2,4-dipentoxyphenyl)methanol
CID 54794877
N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
CID 54804875
(2-octoxy-4-propoxyphenyl)methanamine
CID 43472093
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile (CID 54856519) is 3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile is CCCCCCCCOc1ccc(CN2CCN(CCC#N)CC2)c(OCCCCCCCC)c1.
What is the InChIKey of 3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
The InChIKey is IJRHOIVTVMXJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O2/c1-3-5-7-9-11-13-24-34-29-17-16-28(27-33-22-20-32(21-23-33)19-15-18-31)30(26-29)35-25-14-12-10-8-6-4-2/h16-17,26H,3-15,19-25,27H2,1-2H3.
What are the key properties of 3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile has a molecular weight of 485.76 g/mol, XLogP of 7.20, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).