1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine

C18H28N2 — CID 784492

IUPAC1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
SMILESC[C@H]1CCC[C@@H](N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H28N2/c1-16-6-5-9-18(14-16)20-12-10-19(11-13-20)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/t16-,18+/m0/s1
InChIKeyNSCVTMGYYPFBSJ-FUHWJXTLSA-N
MW272.44 g/mol
LogP3.38
Rot. Bonds3

About 1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine

1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine (PubChem CID 784492) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
PubChem CID784492
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
SMILESC[C@H]1CCC[C@@H](N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H28N2/c1-16-6-5-9-18(14-16)20-12-10-19(11-13-20)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/t16-,18+/m0/s1
InChIKeyNSCVTMGYYPFBSJ-FUHWJXTLSA-N
XLogP3.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The IUPAC name of 1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine (CID 784492) is 1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine is C[C@H]1CCC[C@@H](N2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The InChIKey is NSCVTMGYYPFBSJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H28N2/c1-16-6-5-9-18(14-16)20-12-10-19(11-13-20)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3/t16-,18+/m0/s1.
What are the key properties of 1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine has a molecular weight of 272.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine is sourced from PubChem (CID 784492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).