1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine

C26H36N2O — CID 171283012

IUPAC1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine
SMILESCc1cc([C@H](C2CCCCC2)N2CCNCC2)cc(C)c1OCc1ccccc1
InChIInChI=1S/C26H36N2O/c1-20-17-24(18-21(2)26(20)29-19-22-9-5-3-6-10-22)25(23-11-7-4-8-12-23)28-15-13-27-14-16-28/h3,5-6,9-10,17-18,23,25,27H,4,7-8,11-16,19H2,1-2H3/t25-/m0/s1
InChIKeyPRKZHFIQTLZNIA-VWLOTQADSA-N
MW392.59 g/mol
LogP5.41
Rot. Bonds6

About 1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine

1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine (PubChem CID 171283012) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine
PubChem CID171283012
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine
SMILESCc1cc([C@H](C2CCCCC2)N2CCNCC2)cc(C)c1OCc1ccccc1
InChIInChI=1S/C26H36N2O/c1-20-17-24(18-21(2)26(20)29-19-22-9-5-3-6-10-22)25(23-11-7-4-8-12-23)28-15-13-27-14-16-28/h3,5-6,9-10,17-18,23,25,27H,4,7-8,11-16,19H2,1-2H3/t25-/m0/s1
InChIKeyPRKZHFIQTLZNIA-VWLOTQADSA-N
XLogP5.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171283016
1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171295622
1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171282997
1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171280609
1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)butyl]piperazine
CID 171283020
1-[(S)-cyclopropyl-(3-phenylmethoxyphenyl)methyl]piperazine
CID 171281179
4-[(R)-cyclohexyl(piperazin-1-yl)methyl]-2,6-dimethylphenol
CID 171290267
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
(1R,2S)-2-amino-1-cyclopentyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171271044
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride
CID 171283049
(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171234044
1-[(R)-cyclohexyl-(4-methoxy-3-methylphenyl)methyl]piperazine
CID 171295207

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine (CID 171283012) is 1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine is Cc1cc([C@H](C2CCCCC2)N2CCNCC2)cc(C)c1OCc1ccccc1.
What is the InChIKey of 1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine?
The InChIKey is PRKZHFIQTLZNIA-VWLOTQADSA-N. The full InChI is InChI=1S/C26H36N2O/c1-20-17-24(18-21(2)26(20)29-19-22-9-5-3-6-10-22)25(23-11-7-4-8-12-23)28-15-13-27-14-16-28/h3,5-6,9-10,17-18,23,25,27H,4,7-8,11-16,19H2,1-2H3/t25-/m0/s1.
What are the key properties of 1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine?
1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine has a molecular weight of 392.59 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 171283012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).