1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine

C26H40N2O — CID 23141899

IUPAC1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine
SMILESCC(C)(C)C1CC=C(c2ccccc2N2CCN(CC3CCOCC3)CC2)CC1
InChIInChI=1S/C26H40N2O/c1-26(2,3)23-10-8-22(9-11-23)24-6-4-5-7-25(24)28-16-14-27(15-17-28)20-21-12-18-29-19-13-21/h4-8,21,23H,9-20H2,1-3H3
InChIKeyIBINLHXAYNOLIE-UHFFFAOYSA-N
MW396.62 g/mol
LogP5.46
Rot. Bonds4

About 1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine

1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine (PubChem CID 23141899) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine
PubChem CID23141899
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine
SMILESCC(C)(C)C1CC=C(c2ccccc2N2CCN(CC3CCOCC3)CC2)CC1
InChIInChI=1S/C26H40N2O/c1-26(2,3)23-10-8-22(9-11-23)24-6-4-5-7-25(24)28-16-14-27(15-17-28)20-21-12-18-29-19-13-21/h4-8,21,23H,9-20H2,1-3H3
InChIKeyIBINLHXAYNOLIE-UHFFFAOYSA-N
XLogP5.46
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
The IUPAC name of 1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine (CID 23141899) is 1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine.
What is the SMILES notation for 1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
The canonical SMILES for 1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine is CC(C)(C)C1CC=C(c2ccccc2N2CCN(CC3CCOCC3)CC2)CC1.
What is the InChIKey of 1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
The InChIKey is IBINLHXAYNOLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O/c1-26(2,3)23-10-8-22(9-11-23)24-6-4-5-7-25(24)28-16-14-27(15-17-28)20-21-12-18-29-19-13-21/h4-8,21,23H,9-20H2,1-3H3.
What are the key properties of 1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine has a molecular weight of 396.62 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine is sourced from PubChem (CID 23141899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).