(2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone

C13H18N2O2 — CID 82756335

IUPAC(2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCNC[C@@H]2C)c(O)c1
InChIInChI=1S/C13H18N2O2/c1-9-3-4-11(12(16)7-9)13(17)15-6-5-14-8-10(15)2/h3-4,7,10,14,16H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyPQBKELVNMPOYRR-JTQLQIEISA-N
MW234.30 g/mol
LogP1.13
Rot. Bonds1

About (2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone

(2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (PubChem CID 82756335) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
PubChem CID82756335
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCNC[C@@H]2C)c(O)c1
InChIInChI=1S/C13H18N2O2/c1-9-3-4-11(12(16)7-9)13(17)15-6-5-14-8-10(15)2/h3-4,7,10,14,16H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyPQBKELVNMPOYRR-JTQLQIEISA-N
XLogP1.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672945
(2,5-dimethylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704843
(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472703
(2-hydroxy-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755155
(2-bromo-5-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756036
(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755048
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562
(2,4-dichlorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672241
(2-chloro-5-hydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 106502577
(2,6-dihydroxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 107690427
(5-fluoro-2-methylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 63047401
(2,5-dimethylfuran-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705081

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (CID 82756335) is (2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCNC[C@@H]2C)c(O)c1.
What is the InChIKey of (2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The InChIKey is PQBKELVNMPOYRR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-3-4-11(12(16)7-9)13(17)15-6-5-14-8-10(15)2/h3-4,7,10,14,16H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
(2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone has a molecular weight of 234.30 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 82756335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).