4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol

C17H26N2O2 — CID 171272484

IUPAC4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol
SMILESOc1ccc([C@H](C2CCCCC2)N2CCNCC2)cc1O
InChIInChI=1S/C17H26N2O2/c20-15-7-6-14(12-16(15)21)17(13-4-2-1-3-5-13)19-10-8-18-9-11-19/h6-7,12-13,17-18,20-21H,1-5,8-11H2/t17-/m0/s1
InChIKeyVBUHLYKJTGJFMZ-KRWDZBQOSA-N
MW290.41 g/mol
LogP2.62
Rot. Bonds3

About 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol

4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol (PubChem CID 171272484) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol
PubChem CID171272484
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol
SMILESOc1ccc([C@H](C2CCCCC2)N2CCNCC2)cc1O
InChIInChI=1S/C17H26N2O2/c20-15-7-6-14(12-16(15)21)17(13-4-2-1-3-5-13)19-10-8-18-9-11-19/h6-7,12-13,17-18,20-21H,1-5,8-11H2/t17-/m0/s1
InChIKeyVBUHLYKJTGJFMZ-KRWDZBQOSA-N
XLogP2.62
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol;hydrochloride
CID 171168177
6-[(R)-cyclohexyl(piperazin-1-yl)methyl]naphthalen-2-ol
CID 171287782
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride
CID 171273897
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171285185
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]-2-ethoxyphenol
CID 171274564
4-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171285182
1-[(R)-cyclohexyl-(3,4-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171287555
1-[(S)-cyclohexyl-(3,4-dibromophenyl)methyl]piperazine;dihydrochloride
CID 171283650
1-[(R)-cyclohexyl-(3,4-dibromophenyl)methyl]piperazine;dihydrochloride
CID 171296270
1-[(R)-cyclohexyl(naphthalen-2-yl)methyl]piperazine
CID 171287522
1-[(S)-cyclopentyl-(3,4-difluorophenyl)methyl]piperazine
CID 95483787

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol (CID 171272484) is 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol is Oc1ccc([C@H](C2CCCCC2)N2CCNCC2)cc1O.
What is the InChIKey of 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol?
The InChIKey is VBUHLYKJTGJFMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26N2O2/c20-15-7-6-14(12-16(15)21)17(13-4-2-1-3-5-13)19-10-8-18-9-11-19/h6-7,12-13,17-18,20-21H,1-5,8-11H2/t17-/m0/s1.
What are the key properties of 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol?
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol has a molecular weight of 290.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 171272484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).