2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol

C19H26N2O3S — CID 45231377

IUPAC2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCN(Cc3cccs3)C(CCO)C2)c(O)c1
InChIInChI=1S/C19H26N2O3S/c1-24-17-5-4-15(19(23)11-17)12-20-7-8-21(16(13-20)6-9-22)14-18-3-2-10-25-18/h2-5,10-11,16,22-23H,6-9,12-14H2,1H3
InChIKeyMYQIISODMHBLBK-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.53
Rot. Bonds7

About 2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol

2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol (PubChem CID 45231377) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol
PubChem CID45231377
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCN(Cc3cccs3)C(CCO)C2)c(O)c1
InChIInChI=1S/C19H26N2O3S/c1-24-17-5-4-15(19(23)11-17)12-20-7-8-21(16(13-20)6-9-22)14-18-3-2-10-25-18/h2-5,10-11,16,22-23H,6-9,12-14H2,1H3
InChIKeyMYQIISODMHBLBK-UHFFFAOYSA-N
XLogP2.53
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3R)-4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 51909759
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625
2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 45203708
2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 23723691
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45194079
2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 29088397
2-[(2S)-1-(thiophen-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634081
4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol
CID 45196811
2-[(2R)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 51907458
methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 29217472
2-[(2S)-4-(1-benzofuran-2-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 51634602

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol (CID 45231377) is 2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol is COc1ccc(CN2CCN(Cc3cccs3)C(CCO)C2)c(O)c1.
What is the InChIKey of 2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol?
The InChIKey is MYQIISODMHBLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-24-17-5-4-15(19(23)11-17)12-20-7-8-21(16(13-20)6-9-22)14-18-3-2-10-25-18/h2-5,10-11,16,22-23H,6-9,12-14H2,1H3.
What are the key properties of 2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol?
2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol has a molecular weight of 362.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol is sourced from PubChem (CID 45231377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).