(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone

C13H18N2O3 — CID 107688424

IUPAC(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2c(O)cccc2O)CCN1
InChIInChI=1S/C13H18N2O3/c1-13(2)8-15(7-6-14-13)12(18)11-9(16)4-3-5-10(11)17/h3-5,14,16-17H,6-8H2,1-2H3
InChIKeyKLNVEHDVJOYIHK-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.92
Rot. Bonds1

About (2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone

(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone (PubChem CID 107688424) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
PubChem CID107688424
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2c(O)cccc2O)CCN1
InChIInChI=1S/C13H18N2O3/c1-13(2)8-15(7-6-14-13)12(18)11-9(16)4-3-5-10(11)17/h3-5,14,16-17H,6-8H2,1-2H3
InChIKeyKLNVEHDVJOYIHK-UHFFFAOYSA-N
XLogP0.92
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3,3-dimethylpiperazin-1-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 167812164
(2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79015131
(3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone
CID 79505899
(3,3-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 79015249
(3,4-dichlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79015493
(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 79014930
2,3-dihydro-1,4-benzodioxin-5-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506782
(4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 112706000
(3,3-dimethylpiperazin-1-yl)-(1H-indol-3-yl)methanone
CID 115273190
(2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 113248341
(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
CID 82993428
(3,3-dimethylpiperazin-1-yl)-(3-methylfuran-2-yl)methanone
CID 79507269

Frequently Asked Questions

What is the IUPAC name of (2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone (CID 107688424) is (2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone is CC1(C)CN(C(=O)c2c(O)cccc2O)CCN1.
What is the InChIKey of (2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is KLNVEHDVJOYIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2)8-15(7-6-14-13)12(18)11-9(16)4-3-5-10(11)17/h3-5,14,16-17H,6-8H2,1-2H3.
What are the key properties of (2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 250.30 g/mol, XLogP of 0.92, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 107688424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).