2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol

C22H35N3O2 — CID 45180019

IUPAC2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESC=CCOc1ccccc1CN1CCN(C2CCN(C)CC2)C(CCO)C1
InChIInChI=1S/C22H35N3O2/c1-3-16-27-22-7-5-4-6-19(22)17-24-13-14-25(21(18-24)10-15-26)20-8-11-23(2)12-9-20/h3-7,20-21,26H,1,8-18H2,2H3
InChIKeyHIRUFTJPSUKHAP-UHFFFAOYSA-N
MW373.54 g/mol
LogP2.21
Rot. Bonds8

About 2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol

2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45180019) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45180019
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESC=CCOc1ccccc1CN1CCN(C2CCN(C)CC2)C(CCO)C1
InChIInChI=1S/C22H35N3O2/c1-3-16-27-22-7-5-4-6-19(22)17-24-13-14-25(21(18-24)10-15-26)20-8-11-23(2)12-9-20/h3-7,20-21,26H,1,8-18H2,2H3
InChIKeyHIRUFTJPSUKHAP-UHFFFAOYSA-N
XLogP2.21
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(3S)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
CID 29219833
2-[[(3R)-3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
CID 98575671
2-[(2R)-1-(2-methylpropyl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586705
2-[(2R)-1-(2-phenylethyl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29185332
2-[(2S)-4-[(2-methoxyphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 51635269
2-[1-cyclopentyl-4-[[2-(difluoromethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45240114
2-[4-[(2,6-difluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45251201
2-[(2R)-1-cyclopentyl-4-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 51902901
2-[4-[(3,4-dimethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45243864
2-[[(3R)-4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-ethoxyphenol
CID 51907434
2-[[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-ethoxyphenol
CID 45241251
2-[4-[(2-fluorophenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45171701

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 45180019) is 2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol is C=CCOc1ccccc1CN1CCN(C2CCN(C)CC2)C(CCO)C1.
What is the InChIKey of 2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is HIRUFTJPSUKHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-3-16-27-22-7-5-4-6-19(22)17-24-13-14-25(21(18-24)10-15-26)20-8-11-23(2)12-9-20/h3-7,20-21,26H,1,8-18H2,2H3.
What are the key properties of 2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 373.54 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpiperidin-4-yl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45180019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).