(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol

C19H23N2O3+ — CID 8005106

IUPAC(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
SMILESO[C@H](C[NH+]1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3/c22-17(15-6-7-18-19(12-15)24-14-23-18)13-20-8-10-21(11-9-20)16-4-2-1-3-5-16/h1-7,12,17,22H,8-11,13-14H2/p+1/t17-/m1/s1
InChIKeyMQTGVINCFGNMPP-QGZVFWFLSA-O
MW327.40 g/mol
LogP0.85
Rot. Bonds4

About (1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol

(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol (PubChem CID 8005106) has the molecular formula C19H23N2O3+ and a molecular weight of 327.40 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
PubChem CID8005106
Molecular FormulaC19H23N2O3+
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
SMILESO[C@H](C[NH+]1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3/c22-17(15-6-7-18-19(12-15)24-14-23-18)13-20-8-10-21(11-9-20)16-4-2-1-3-5-16/h1-7,12,17,22H,8-11,13-14H2/p+1/t17-/m1/s1
InChIKeyMQTGVINCFGNMPP-QGZVFWFLSA-O
XLogP0.85
TPSA46.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide
CID 7177924
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7371361
2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol
CID 2428015
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 18574673
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688433
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
CID 2381540
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7389503

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol?
The IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol (CID 8005106) is (1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol is O[C@H](C[NH+]1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol?
The InChIKey is MQTGVINCFGNMPP-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H22N2O3/c22-17(15-6-7-18-19(12-15)24-14-23-18)13-20-8-10-21(11-9-20)16-4-2-1-3-5-16/h1-7,12,17,22H,8-11,13-14H2/p+1/t17-/m1/s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol?
(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol has a molecular weight of 327.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol is sourced from PubChem (CID 8005106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).