(2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone

C12H16N2O3 — CID 62672945

IUPAC(2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C12H16N2O3/c1-8-7-13-4-5-14(8)12(17)10-3-2-9(15)6-11(10)16/h2-3,6,8,13,15-16H,4-5,7H2,1H3
InChIKeyXZXUWMFJVUSQSI-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.53
Rot. Bonds1

About (2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone

(2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone (PubChem CID 62672945) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
PubChem CID62672945
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C12H16N2O3/c1-8-7-13-4-5-14(8)12(17)10-3-2-9(15)6-11(10)16/h2-3,6,8,13,15-16H,4-5,7H2,1H3
InChIKeyXZXUWMFJVUSQSI-UHFFFAOYSA-N
XLogP0.53
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756335
(2-hydroxy-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755155
(2-chloro-5-hydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 106502577
(2,4-dichlorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672241
(2,6-dihydroxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 107690427
(2,5-dimethylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704843
(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472703
(4-bromo-2-fluorophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705543
(2,5-difluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705670
(2-iodophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82704622
(2-bromo-5-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756036
(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755048

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of (2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone (CID 62672945) is (2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone is CC1CNCCN1C(=O)c1ccc(O)cc1O.
What is the InChIKey of (2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone?
The InChIKey is XZXUWMFJVUSQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-7-13-4-5-14(8)12(17)10-3-2-9(15)6-11(10)16/h2-3,6,8,13,15-16H,4-5,7H2,1H3.
What are the key properties of (2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone?
(2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone has a molecular weight of 236.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 62672945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).