(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

C22H31N2O5+ — CID 7070607

IUPAC(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CC[NH+](C[C@H](O)COc2c(OC)cccc2OC)CC1
InChIInChI=1S/C22H30N2O5/c1-26-19-8-5-4-7-18(19)24-13-11-23(12-14-24)15-17(25)16-29-22-20(27-2)9-6-10-21(22)28-3/h4-10,17,25H,11-16H2,1-3H3/p+1/t17-/m0/s1
InChIKeyHSGBIBZCLVTEGR-KRWDZBQOSA-O
MW403.50 g/mol
LogP0.86
Rot. Bonds9

About (2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 7070607) has the molecular formula C22H31N2O5+ and a molecular weight of 403.50 g/mol. Its IUPAC name is (2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID7070607
Molecular FormulaC22H31N2O5+
Molecular Weight403.50 g/mol
Exact Mass403.22
IUPAC Name(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CC[NH+](C[C@H](O)COc2c(OC)cccc2OC)CC1
InChIInChI=1S/C22H30N2O5/c1-26-19-8-5-4-7-18(19)24-13-11-23(12-14-24)15-17(25)16-29-22-20(27-2)9-6-10-21(22)28-3/h4-10,17,25H,11-16H2,1-3H3/p+1/t17-/m0/s1
InChIKeyHSGBIBZCLVTEGR-KRWDZBQOSA-O
XLogP0.86
TPSA64.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744347
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
(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-[(1R)-1-phenylpropoxy]propan-2-ol
CID 7124558
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
N-[4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]acetamide
CID 7125202
(2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6933685
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(2S)-2-phenylpropoxy]propan-2-ol
CID 7150415
1-[6-(2,6-dimethoxyphenoxy)hexyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 4536710
(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6959952
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493726

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 7070607) is (2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is COc1ccccc1N1CC[NH+](C[C@H](O)COc2c(OC)cccc2OC)CC1.
What is the InChIKey of (2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is HSGBIBZCLVTEGR-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H30N2O5/c1-26-19-8-5-4-7-18(19)24-13-11-23(12-14-24)15-17(25)16-29-22-20(27-2)9-6-10-21(22)28-3/h4-10,17,25H,11-16H2,1-3H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 403.50 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7070607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).