4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol

C16H24N2O3 — CID 171274036

IUPAC4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
SMILESOc1ccc([C@H](C2CCOCC2)N2CCNCC2)c(O)c1
InChIInChI=1S/C16H24N2O3/c19-13-1-2-14(15(20)11-13)16(12-3-9-21-10-4-12)18-7-5-17-6-8-18/h1-2,11-12,16-17,19-20H,3-10H2/t16-/m0/s1
InChIKeyDQHYLGWCMXSPJR-INIZCTEOSA-N
MW292.38 g/mol
LogP1.47
Rot. Bonds3

About 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol

4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol (PubChem CID 171274036) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
PubChem CID171274036
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
SMILESOc1ccc([C@H](C2CCOCC2)N2CCNCC2)c(O)c1
InChIInChI=1S/C16H24N2O3/c19-13-1-2-14(15(20)11-13)16(12-3-9-21-10-4-12)18-7-5-17-6-8-18/h1-2,11-12,16-17,19-20H,3-10H2/t16-/m0/s1
InChIKeyDQHYLGWCMXSPJR-INIZCTEOSA-N
XLogP1.47
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284943
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818
4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171275905
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300298
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol
CID 171281745
1-[(R)-(2-fluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171287989
1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171288124
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol;hydrochloride
CID 171162966

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol (CID 171274036) is 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol is Oc1ccc([C@H](C2CCOCC2)N2CCNCC2)c(O)c1.
What is the InChIKey of 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol?
The InChIKey is DQHYLGWCMXSPJR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O3/c19-13-1-2-14(15(20)11-13)16(12-3-9-21-10-4-12)18-7-5-17-6-8-18/h1-2,11-12,16-17,19-20H,3-10H2/t16-/m0/s1.
What are the key properties of 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol?
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol has a molecular weight of 292.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol is sourced from PubChem (CID 171274036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).