(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

C23H31N2O3+ — CID 7087792

IUPAC(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESC=CCc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C23H30N2O3/c1-3-7-19-10-11-22(23(16-19)27-2)28-18-21(26)17-24-12-14-25(15-13-24)20-8-5-4-6-9-20/h3-6,8-11,16,21,26H,1,7,12-15,17-18H2,2H3/p+1/t21-/m1/s1
InChIKeyXTMZROZRPQGHAT-OAQYLSRUSA-O
MW383.51 g/mol
LogP1.57
Rot. Bonds9

About (2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 7087792) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is (2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID7087792
Molecular FormulaC23H31N2O3+
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Name(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESC=CCc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C23H30N2O3/c1-3-7-19-10-11-22(23(16-19)27-2)28-18-21(26)17-24-12-14-25(15-13-24)20-8-5-4-6-9-20/h3-6,8-11,16,21,26H,1,7,12-15,17-18H2,2H3/p+1/t21-/m1/s1
InChIKeyXTMZROZRPQGHAT-OAQYLSRUSA-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-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7441747
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7110245
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-phenylpiperazin-1-ium
CID 7440782
1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 7421351
1-[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 6973191
1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7273354
1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147509
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 2370312
(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7125230
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride
CID 21237632

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (CID 7087792) is (2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of (2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is XTMZROZRPQGHAT-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H30N2O3/c1-3-7-19-10-11-22(23(16-19)27-2)28-18-21(26)17-24-12-14-25(15-13-24)20-8-5-4-6-9-20/h3-6,8-11,16,21,26H,1,7,12-15,17-18H2,2H3/p+1/t21-/m1/s1.
What are the key properties of (2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)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-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 7087792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).