6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid

C17H23N3O2 — CID 69145059

IUPAC6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid
SMILESN#Cc1ccccc1N1CCN(CCCCCC(=O)O)CC1
InChIInChI=1S/C17H23N3O2/c18-14-15-6-3-4-7-16(15)20-12-10-19(11-13-20)9-5-1-2-8-17(21)22/h3-4,6-7H,1-2,5,8-13H2,(H,21,22)
InChIKeyNKFGLHTZUIXSFW-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.33
Rot. Bonds7

About 6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid

6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid (PubChem CID 69145059) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid
PubChem CID69145059
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid
SMILESN#Cc1ccccc1N1CCN(CCCCCC(=O)O)CC1
InChIInChI=1S/C17H23N3O2/c18-14-15-6-3-4-7-16(15)20-12-10-19(11-13-20)9-5-1-2-8-17(21)22/h3-4,6-7H,1-2,5,8-13H2,(H,21,22)
InChIKeyNKFGLHTZUIXSFW-UHFFFAOYSA-N
XLogP2.33
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-cyanophenyl)piperazin-1-yl]butanamide
CID 68545719
3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid
CID 54529486
4-[4-(2-fluorophenyl)piperazin-1-yl]butanoic acid
CID 20994315
2-[4-(2-cyanoethyl)piperazin-1-yl]benzonitrile
CID 117028312
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
CID 81296330
6-(aziridin-1-yl)hexanoic acid
CID 141385441
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62923979
3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]propanoic acid
CID 56777931
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915
2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile
CID 15788940
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid?
The IUPAC name of 6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid (CID 69145059) is 6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid is N#Cc1ccccc1N1CCN(CCCCCC(=O)O)CC1.
What is the InChIKey of 6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid?
The InChIKey is NKFGLHTZUIXSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c18-14-15-6-3-4-7-16(15)20-12-10-19(11-13-20)9-5-1-2-8-17(21)22/h3-4,6-7H,1-2,5,8-13H2,(H,21,22).
What are the key properties of 6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid?
6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid has a molecular weight of 301.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid is sourced from PubChem (CID 69145059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).