1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine

C25H40N2O — CID 23142848

IUPAC1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine
SMILESCCCCN1CCN(c2cc(OC)ccc2C2=CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C25H40N2O/c1-7-8-11-26-12-14-27(15-13-26)23-16-21(28-6)9-10-22(23)20-17-24(2,3)19-25(4,5)18-20/h9-10,16-17H,7-8,11-15,18-19H2,1-6H3
InChIKeyLKEACOITUBZOOH-UHFFFAOYSA-N
MW384.61 g/mol
LogP5.85
Rot. Bonds6

About 1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine

1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine (PubChem CID 23142848) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is 1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine
PubChem CID23142848
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC Name1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine
SMILESCCCCN1CCN(c2cc(OC)ccc2C2=CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C25H40N2O/c1-7-8-11-26-12-14-27(15-13-26)23-16-21(28-6)9-10-22(23)20-17-24(2,3)19-25(4,5)18-20/h9-10,16-17H,7-8,11-15,18-19H2,1-6H3
InChIKeyLKEACOITUBZOOH-UHFFFAOYSA-N
XLogP5.85
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine?
The IUPAC name of 1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine (CID 23142848) is 1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine.
What is the SMILES notation for 1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine?
The canonical SMILES for 1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine is CCCCN1CCN(c2cc(OC)ccc2C2=CC(C)(C)CC(C)(C)C2)CC1.
What is the InChIKey of 1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine?
The InChIKey is LKEACOITUBZOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O/c1-7-8-11-26-12-14-27(15-13-26)23-16-21(28-6)9-10-22(23)20-17-24(2,3)19-25(4,5)18-20/h9-10,16-17H,7-8,11-15,18-19H2,1-6H3.
What are the key properties of 1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine?
1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine has a molecular weight of 384.61 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperazine is sourced from PubChem (CID 23142848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).