2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol

C16H24N2O3 — CID 171284672

IUPAC2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol
SMILESOc1cc(O)c([C@H](C2CCCC2)N2CCNCC2)c(O)c1
InChIInChI=1S/C16H24N2O3/c19-12-9-13(20)15(14(21)10-12)16(11-3-1-2-4-11)18-7-5-17-6-8-18/h9-11,16-17,19-21H,1-8H2/t16-/m0/s1
InChIKeySFYQWWFASKQEGU-INIZCTEOSA-N
MW292.38 g/mol
LogP1.94
Rot. Bonds3

About 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol

2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol (PubChem CID 171284672) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol
PubChem CID171284672
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol
SMILESOc1cc(O)c([C@H](C2CCCC2)N2CCNCC2)c(O)c1
InChIInChI=1S/C16H24N2O3/c19-12-9-13(20)15(14(21)10-12)16(11-3-1-2-4-11)18-7-5-17-6-8-18/h9-11,16-17,19-21H,1-8H2/t16-/m0/s1
InChIKeySFYQWWFASKQEGU-INIZCTEOSA-N
XLogP1.94
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3,5-difluorophenol
CID 171300132
3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171297333
3,5-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171299813
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol
CID 171300130
3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171296427
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171285185
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol
CID 171301248
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171272484
5-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzene-1,3-diol;dihydrochloride
CID 171286479
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
CID 171284684
1-[(S)-cyclopentyl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride
CID 171277961

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol (CID 171284672) is 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol is Oc1cc(O)c([C@H](C2CCCC2)N2CCNCC2)c(O)c1.
What is the InChIKey of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol?
The InChIKey is SFYQWWFASKQEGU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O3/c19-12-9-13(20)15(14(21)10-12)16(11-3-1-2-4-11)18-7-5-17-6-8-18/h9-11,16-17,19-21H,1-8H2/t16-/m0/s1.
What are the key properties of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol?
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol has a molecular weight of 292.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol is sourced from PubChem (CID 171284672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).