4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol

C18H23ClN2O2S — CID 45187791

IUPAC4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol
SMILESOCCC1CN(Cc2cc(Cl)ccc2O)CCN1Cc1ccsc1
InChIInChI=1S/C18H23ClN2O2S/c19-16-1-2-18(23)15(9-16)11-20-5-6-21(17(12-20)3-7-22)10-14-4-8-24-13-14/h1-2,4,8-9,13,17,22-23H,3,5-7,10-12H2
InChIKeyKWGFZTLZRRXPQM-UHFFFAOYSA-N
MW366.91 g/mol
LogP3.18
Rot. Bonds6

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

4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol (PubChem CID 45187791) has the molecular formula C18H23ClN2O2S and a molecular weight of 366.91 g/mol. Its IUPAC name is 4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol
PubChem CID45187791
Molecular FormulaC18H23ClN2O2S
Molecular Weight366.91 g/mol
Exact Mass366.12
IUPAC Name4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol
SMILESOCCC1CN(Cc2cc(Cl)ccc2O)CCN1Cc1ccsc1
InChIInChI=1S/C18H23ClN2O2S/c19-16-1-2-18(23)15(9-16)11-20-5-6-21(17(12-20)3-7-22)10-14-4-8-24-13-14/h1-2,4,8-9,13,17,22-23H,3,5-7,10-12H2
InChIKeyKWGFZTLZRRXPQM-UHFFFAOYSA-N
XLogP3.18
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45204573
4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol
CID 45219951
2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634112
2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51630860
2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 30852132
2-[(2S)-1-(thiophen-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634081
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634
2-[4-(1-benzofuran-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 45213908
2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 28958065
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30868105
3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
CID 30733320
2-[4-(1H-benzimidazol-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 45186034

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol (CID 45187791) is 4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol is OCCC1CN(Cc2cc(Cl)ccc2O)CCN1Cc1ccsc1.
What is the InChIKey of 4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is KWGFZTLZRRXPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2S/c19-16-1-2-18(23)15(9-16)11-20-5-6-21(17(12-20)3-7-22)10-14-4-8-24-13-14/h1-2,4,8-9,13,17,22-23H,3,5-7,10-12H2.
What are the key properties of 4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol?
4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 366.91 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 45187791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).