5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile

C22H34N4 — CID 139471201

IUPAC5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=C\CCN1CCN(C(C)(CC)CNC2=CC(C#N)=CCC2)CC1
InChIInChI=1S/C22H34N4/c1-4-6-7-8-12-25-13-15-26(16-14-25)22(3,5-2)19-24-21-11-9-10-20(17-21)18-23/h4,6-7,10,17,24H,1,5,8-9,11-16,19H2,2-3H3/b7-6-
InChIKeyOIGXWPRMDQHURT-SREVYHEPSA-N
MW354.54 g/mol
LogP3.62
Rot. Bonds9

About 5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile

5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 139471201) has the molecular formula C22H34N4 and a molecular weight of 354.54 g/mol. Its IUPAC name is 5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID139471201
Molecular FormulaC22H34N4
Molecular Weight354.54 g/mol
Exact Mass354.28
IUPAC Name5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=C\CCN1CCN(C(C)(CC)CNC2=CC(C#N)=CCC2)CC1
InChIInChI=1S/C22H34N4/c1-4-6-7-8-12-25-13-15-26(16-14-25)22(3,5-2)19-24-21-11-9-10-20(17-21)18-23/h4,6-7,10,17,24H,1,5,8-9,11-16,19H2,2-3H3/b7-6-
InChIKeyOIGXWPRMDQHURT-SREVYHEPSA-N
XLogP3.62
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile (CID 139471201) is 5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile is C=C/C=C\CCN1CCN(C(C)(CC)CNC2=CC(C#N)=CCC2)CC1.
What is the InChIKey of 5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is OIGXWPRMDQHURT-SREVYHEPSA-N. The full InChI is InChI=1S/C22H34N4/c1-4-6-7-8-12-25-13-15-26(16-14-25)22(3,5-2)19-24-21-11-9-10-20(17-21)18-23/h4,6-7,10,17,24H,1,5,8-9,11-16,19H2,2-3H3/b7-6-.
What are the key properties of 5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile?
5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 354.54 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 139471201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).