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

C20H32N2 — CID 1341022

IUPAC1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
SMILESCCc1ccc(CN2CCN([C@@H]3CCC[C@H](C)C3)CC2)cc1
InChIInChI=1S/C20H32N2/c1-3-18-7-9-19(10-8-18)16-21-11-13-22(14-12-21)20-6-4-5-17(2)15-20/h7-10,17,20H,3-6,11-16H2,1-2H3/t17-,20+/m0/s1
InChIKeyYQPHRNDPMZKEPU-FXAWDEMLSA-N
MW300.49 g/mol
LogP3.95
Rot. Bonds4

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

1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine (PubChem CID 1341022) has the molecular formula C20H32N2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
PubChem CID1341022
Molecular FormulaC20H32N2
Molecular Weight300.49 g/mol
Exact Mass300.26
IUPAC Name1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
SMILESCCc1ccc(CN2CCN([C@@H]3CCC[C@H](C)C3)CC2)cc1
InChIInChI=1S/C20H32N2/c1-3-18-7-9-19(10-8-18)16-21-11-13-22(14-12-21)20-6-4-5-17(2)15-20/h7-10,17,20H,3-6,11-16H2,1-2H3/t17-,20+/m0/s1
InChIKeyYQPHRNDPMZKEPU-FXAWDEMLSA-N
XLogP3.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine (CID 1341022) is 1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine is CCc1ccc(CN2CCN([C@@H]3CCC[C@H](C)C3)CC2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The InChIKey is YQPHRNDPMZKEPU-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H32N2/c1-3-18-7-9-19(10-8-18)16-21-11-13-22(14-12-21)20-6-4-5-17(2)15-20/h7-10,17,20H,3-6,11-16H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of 1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine has a molecular weight of 300.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine is sourced from PubChem (CID 1341022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).