(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

C23H31N2O3+ — CID 7058734

IUPAC(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H30N2O3/c1-3-8-19-9-4-6-11-22(19)28-18-20(26)17-24-13-15-25(16-14-24)21-10-5-7-12-23(21)27-2/h3-7,9-12,20,26H,1,8,13-18H2,2H3/p+1/t20-/m1/s1
InChIKeyPZWBEOALGVSPLN-HXUWFJFHSA-O
MW383.51 g/mol
LogP1.57
Rot. Bonds9

About (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 7058734) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID7058734
Molecular FormulaC23H31N2O3+
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Name(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H30N2O3/c1-3-8-19-9-4-6-11-22(19)28-18-20(26)17-24-13-15-25(16-14-24)21-10-5-7-12-23(21)27-2/h3-7,9-12,20,26H,1,8,13-18H2,2H3/p+1/t20-/m1/s1
InChIKeyPZWBEOALGVSPLN-HXUWFJFHSA-O
XLogP1.57
TPSA46.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6989007
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4619097
1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744347
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792
N-[4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]acetamide
CID 7125202
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(2S)-2-phenylpropoxy]propan-2-ol
CID 7150415
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4137276

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 7058734) is (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1.
What is the InChIKey of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is PZWBEOALGVSPLN-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H30N2O3/c1-3-8-19-9-4-6-11-22(19)28-18-20(26)17-24-13-15-25(16-14-24)21-10-5-7-12-23(21)27-2/h3-7,9-12,20,26H,1,8,13-18H2,2H3/p+1/t20-/m1/s1.
What are the key properties of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 383.51 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 7058734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).