(4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone

C26H30N2O2 — CID 1373012

IUPAC(4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone
SMILESO=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N2O2/c29-25(28-19-17-27(18-20-28)21-23-7-3-1-4-8-23)24-11-9-22(10-12-24)13-16-26(30)14-5-2-6-15-26/h1,3-4,7-12,30H,2,5-6,14-15,17-21H2
InChIKeyVFYKYEAYIRNZDF-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.69
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone

(4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone (PubChem CID 1373012) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone
PubChem CID1373012
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone
SMILESO=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N2O2/c29-25(28-19-17-27(18-20-28)21-23-7-3-1-4-8-23)24-11-9-22(10-12-24)13-16-26(30)14-5-2-6-15-26/h1,3-4,7-12,30H,2,5-6,14-15,17-21H2
InChIKeyVFYKYEAYIRNZDF-UHFFFAOYSA-N
XLogP3.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone (CID 1373012) is (4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone is O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone?
The InChIKey is VFYKYEAYIRNZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c29-25(28-19-17-27(18-20-28)21-23-7-3-1-4-8-23)24-11-9-22(10-12-24)13-16-26(30)14-5-2-6-15-26/h1,3-4,7-12,30H,2,5-6,14-15,17-21H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone?
(4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone has a molecular weight of 402.54 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 1373012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).