2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile

C30H36N4 — CID 22393835

IUPAC2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(Cc2ccc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C30H36N4/c1-3-4-6-11-30(27-13-14-28(21-31)24(2)20-27)34-18-16-33(17-19-34)23-25-12-15-29(32-22-25)26-9-7-5-8-10-26/h5,7-10,12-15,20,22,30H,3-4,6,11,16-19,23H2,1-2H3
InChIKeyUSMRTAOVBJWQDM-UHFFFAOYSA-N
MW452.65 g/mol
LogP6.37
Rot. Bonds9

About 2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile

2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile (PubChem CID 22393835) has the molecular formula C30H36N4 and a molecular weight of 452.65 g/mol. Its IUPAC name is 2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile
PubChem CID22393835
Molecular FormulaC30H36N4
Molecular Weight452.65 g/mol
Exact Mass452.29
IUPAC Name2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(Cc2ccc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C30H36N4/c1-3-4-6-11-30(27-13-14-28(21-31)24(2)20-27)34-18-16-33(17-19-34)23-25-12-15-29(32-22-25)26-9-7-5-8-10-26/h5,7-10,12-15,20,22,30H,3-4,6,11,16-19,23H2,1-2H3
InChIKeyUSMRTAOVBJWQDM-UHFFFAOYSA-N
XLogP6.37
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile?
The IUPAC name of 2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile (CID 22393835) is 2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile?
The canonical SMILES for 2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile is CCCCCC(c1ccc(C#N)c(C)c1)N1CCN(Cc2ccc(-c3ccccc3)nc2)CC1.
What is the InChIKey of 2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile?
The InChIKey is USMRTAOVBJWQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4/c1-3-4-6-11-30(27-13-14-28(21-31)24(2)20-27)34-18-16-33(17-19-34)23-25-12-15-29(32-22-25)26-9-7-5-8-10-26/h5,7-10,12-15,20,22,30H,3-4,6,11,16-19,23H2,1-2H3.
What are the key properties of 2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile?
2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile has a molecular weight of 452.65 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[4-[(6-phenyl-3-pyridinyl)methyl]piperazin-1-yl]hexyl]benzonitrile is sourced from PubChem (CID 22393835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).