[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone

C22H28N2O4 — CID 70755343

IUPAC[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccc(O)c3)CC2CCO)cc1C
InChIInChI=1S/C22H28N2O4/c1-16-12-17(6-7-21(16)28-2)14-23-9-10-24(15-19(23)8-11-25)22(27)18-4-3-5-20(26)13-18/h3-7,12-13,19,25-26H,8-11,14-15H2,1-2H3
InChIKeyFYRYUVBHEWWFCB-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.42
Rot. Bonds6

About [3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone

[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone (PubChem CID 70755343) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
PubChem CID70755343
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccc(O)c3)CC2CCO)cc1C
InChIInChI=1S/C22H28N2O4/c1-16-12-17(6-7-21(16)28-2)14-23-9-10-24(15-19(23)8-11-25)22(27)18-4-3-5-20(26)13-18/h3-7,12-13,19,25-26H,8-11,14-15H2,1-2H3
InChIKeyFYRYUVBHEWWFCB-UHFFFAOYSA-N
XLogP2.42
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 95894310
2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 95874444
2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 28954845
N-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 29258231
N-[4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 45206750
(3-fluorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399259
2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45188212
2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28882367
2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 98575466
2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 98583956
2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 70776511
2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 51634550

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone (CID 70755343) is [3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone is COc1ccc(CN2CCN(C(=O)c3cccc(O)c3)CC2CCO)cc1C.
What is the InChIKey of [3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is FYRYUVBHEWWFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-16-12-17(6-7-21(16)28-2)14-23-9-10-24(15-19(23)8-11-25)22(27)18-4-3-5-20(26)13-18/h3-7,12-13,19,25-26H,8-11,14-15H2,1-2H3.
What are the key properties of [3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone?
[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 384.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 70755343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).