(E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile

C22H33N3 — CID 101246264

IUPAC(E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile
SMILESCCCCCCCCCN1CCN(c2ccc(/C=C/C#N)cc2)CC1
InChIInChI=1S/C22H33N3/c1-2-3-4-5-6-7-8-16-24-17-19-25(20-18-24)22-13-11-21(12-14-22)10-9-15-23/h9-14H,2-8,16-20H2,1H3/b10-9+
InChIKeyJGMBVGLJKIEOOS-MDZDMXLPSA-N
MW339.53 g/mol
LogP5.10
Rot. Bonds10

About (E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile

(E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile (PubChem CID 101246264) has the molecular formula C22H33N3 and a molecular weight of 339.53 g/mol. Its IUPAC name is (E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile
PubChem CID101246264
Molecular FormulaC22H33N3
Molecular Weight339.53 g/mol
Exact Mass339.27
IUPAC Name(E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile
SMILESCCCCCCCCCN1CCN(c2ccc(/C=C/C#N)cc2)CC1
InChIInChI=1S/C22H33N3/c1-2-3-4-5-6-7-8-16-24-17-19-25(20-18-24)22-13-11-21(12-14-22)10-9-15-23/h9-14H,2-8,16-20H2,1H3/b10-9+
InChIKeyJGMBVGLJKIEOOS-MDZDMXLPSA-N
XLogP5.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-(4-pentyl-1,4-diazepan-1-yl)aniline
CID 28809134
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-hexyl-4-(3-phenylprop-2-enyl)piperazine
CID 71410335
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815
4-[4-[5-(4-cyanophenoxy)pentyl]piperazin-1-yl]benzonitrile
CID 67131816
2-(4-hexylpiperazin-1-yl)acetonitrile
CID 55219659
1-(4-but-1-enylphenyl)aziridine
CID 154114150
1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one
CID 122367612

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile (CID 101246264) is (E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile is CCCCCCCCCN1CCN(c2ccc(/C=C/C#N)cc2)CC1.
What is the InChIKey of (E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile?
The InChIKey is JGMBVGLJKIEOOS-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H33N3/c1-2-3-4-5-6-7-8-16-24-17-19-25(20-18-24)22-13-11-21(12-14-22)10-9-15-23/h9-14H,2-8,16-20H2,1H3/b10-9+.
What are the key properties of (E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile?
(E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile has a molecular weight of 339.53 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-nonylpiperazin-1-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 101246264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).