(2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

C17H30N2O4+2 — CID 6933685

IUPAC(2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@H](O)COc2c(OC)cccc2OC)CC1
InChIInChI=1S/C17H28N2O4/c1-4-18-8-10-19(11-9-18)12-14(20)13-23-17-15(21-2)6-5-7-16(17)22-3/h5-7,14,20H,4,8-13H2,1-3H3/p+2/t14-/m0/s1
InChIKeyBUTVGCHSCQGEIQ-AWEZNQCLSA-P
MW326.44 g/mol
LogP-1.75
Rot. Bonds8

About (2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

(2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 6933685) has the molecular formula C17H30N2O4+2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
PubChem CID6933685
Molecular FormulaC17H30N2O4+2
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name(2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@H](O)COc2c(OC)cccc2OC)CC1
InChIInChI=1S/C17H28N2O4/c1-4-18-8-10-19(11-9-18)12-14(20)13-23-17-15(21-2)6-5-7-16(17)22-3/h5-7,14,20H,4,8-13H2,1-3H3/p+2/t14-/m0/s1
InChIKeyBUTVGCHSCQGEIQ-AWEZNQCLSA-P
XLogP-1.75
TPSA56.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium
CID 7375631
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198
1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride
CID 110177295
(2S)-1-(2,6-dimethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7542734
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6988830
(2S)-1-naphthalen-1-yloxy-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7385672
1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate
CID 110181906
(2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 2134492
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880
1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110181200

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 6933685) is (2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is CC[NH+]1CC[NH+](C[C@H](O)COc2c(OC)cccc2OC)CC1.
What is the InChIKey of (2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The InChIKey is BUTVGCHSCQGEIQ-AWEZNQCLSA-P. The full InChI is InChI=1S/C17H28N2O4/c1-4-18-8-10-19(11-9-18)12-14(20)13-23-17-15(21-2)6-5-7-16(17)22-3/h5-7,14,20H,4,8-13H2,1-3H3/p+2/t14-/m0/s1.
What are the key properties of (2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
(2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 326.44 g/mol, XLogP of -1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 6933685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).