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

C21H29N2O4+ — CID 2046839

IUPAC(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1cccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)c1
InChIInChI=1S/C21H28N2O4/c1-25-18-6-5-7-19(14-18)27-16-17(24)15-22-10-12-23(13-11-22)20-8-3-4-9-21(20)26-2/h3-9,14,17,24H,10-13,15-16H2,1-2H3/p+1/t17-/m1/s1
InChIKeyNJSYPQZJKAUFJO-QGZVFWFLSA-O
MW373.47 g/mol
LogP0.85
Rot. Bonds8

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

(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 2046839) has the molecular formula C21H29N2O4+ and a molecular weight of 373.47 g/mol. Its IUPAC name is (2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID2046839
Molecular FormulaC21H29N2O4+
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1cccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)c1
InChIInChI=1S/C21H28N2O4/c1-25-18-6-5-7-19(14-18)27-16-17(24)15-22-10-12-23(13-11-22)20-8-3-4-9-21(20)26-2/h3-9,14,17,24H,10-13,15-16H2,1-2H3/p+1/t17-/m1/s1
InChIKeyNJSYPQZJKAUFJO-QGZVFWFLSA-O
XLogP0.85
TPSA55.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744347
N-[4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]acetamide
CID 7125202
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
(2S)-1-(3-methoxyphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6940086
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(2S)-2-phenylpropoxy]propan-2-ol
CID 7150415
(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 8890798
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R)-1-phenylpropoxy]propan-2-ol
CID 7124558
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 2046839) is (2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is COc1cccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)c1.
What is the InChIKey of (2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is NJSYPQZJKAUFJO-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H28N2O4/c1-25-18-6-5-7-19(14-18)27-16-17(24)15-22-10-12-23(13-11-22)20-8-3-4-9-21(20)26-2/h3-9,14,17,24H,10-13,15-16H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 373.47 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 2046839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).