1-(4-tert-butylcyclohexyl)-4-methylpiperazine

C45H90N6 — CID 158152278

IUPAC1-(4-tert-butylcyclohexyl)-4-methylpiperazine
SMILESCN1CCN(C2CCC(C(C)(C)C)CC2)CC1.CN1CCN(C2CCC(C(C)(C)C)CC2)CC1.CN1CCN(C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/3C15H30N2/c3*1-15(2,3)13-5-7-14(8-6-13)17-11-9-16(4)10-12-17/h3*13-14H,5-12H2,1-4H3
InChIKeyFVGIZIVQDQNTAN-UHFFFAOYSA-N
MW715.26 g/mol
LogP8.52
Rot. Bonds3

About 1-(4-tert-butylcyclohexyl)-4-methylpiperazine

1-(4-tert-butylcyclohexyl)-4-methylpiperazine (PubChem CID 158152278) has the molecular formula C45H90N6 and a molecular weight of 715.26 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)-4-methylpiperazine
PubChem CID158152278
Molecular FormulaC45H90N6
Molecular Weight715.26 g/mol
Exact Mass714.72
IUPAC Name1-(4-tert-butylcyclohexyl)-4-methylpiperazine
SMILESCN1CCN(C2CCC(C(C)(C)C)CC2)CC1.CN1CCN(C2CCC(C(C)(C)C)CC2)CC1.CN1CCN(C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/3C15H30N2/c3*1-15(2,3)13-5-7-14(8-6-13)17-11-9-16(4)10-12-17/h3*13-14H,5-12H2,1-4H3
InChIKeyFVGIZIVQDQNTAN-UHFFFAOYSA-N
XLogP8.52
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.26
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)-4-methylpiperazine?
The IUPAC name of 1-(4-tert-butylcyclohexyl)-4-methylpiperazine (CID 158152278) is 1-(4-tert-butylcyclohexyl)-4-methylpiperazine.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)-4-methylpiperazine?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)-4-methylpiperazine is CN1CCN(C2CCC(C(C)(C)C)CC2)CC1.CN1CCN(C2CCC(C(C)(C)C)CC2)CC1.CN1CCN(C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)-4-methylpiperazine?
The InChIKey is FVGIZIVQDQNTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H30N2/c3*1-15(2,3)13-5-7-14(8-6-13)17-11-9-16(4)10-12-17/h3*13-14H,5-12H2,1-4H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)-4-methylpiperazine?
1-(4-tert-butylcyclohexyl)-4-methylpiperazine has a molecular weight of 715.26 g/mol, XLogP of 8.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)-4-methylpiperazine is sourced from PubChem (CID 158152278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).