(2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol

C15H24Cl2N2O3+2 — CID 6945098

IUPAC(2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESOCC[NH+]1CC[NH+](C[C@H](O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H22Cl2N2O3/c16-12-1-2-15(14(17)9-12)22-11-13(21)10-19-5-3-18(4-6-19)7-8-20/h1-2,9,13,20-21H,3-8,10-11H2/p+2/t13-/m0/s1
InChIKeyIDPUHLLNLXZUJU-ZDUSSCGKSA-P
MW351.27 g/mol
LogP-1.49
Rot. Bonds7

About (2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol

(2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (PubChem CID 6945098) has the molecular formula C15H24Cl2N2O3+2 and a molecular weight of 351.27 g/mol. Its IUPAC name is (2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
PubChem CID6945098
Molecular FormulaC15H24Cl2N2O3+2
Molecular Weight351.27 g/mol
Exact Mass350.12
IUPAC Name(2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESOCC[NH+]1CC[NH+](C[C@H](O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H22Cl2N2O3/c16-12-1-2-15(14(17)9-12)22-11-13(21)10-19-5-3-18(4-6-19)7-8-20/h1-2,9,13,20-21H,3-8,10-11H2/p+2/t13-/m0/s1
InChIKeyIDPUHLLNLXZUJU-ZDUSSCGKSA-P
XLogP-1.49
TPSA58.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 4743647
(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
CID 8000714
(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386864
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386860
(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386862
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 4742964
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
1-[bis(2-hydroxyethyl)amino]-3-(2,4-dichlorophenoxy)propan-2-ol;hydrochloride
CID 16798589
(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386839
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7424723

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (CID 6945098) is (2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is OCC[NH+]1CC[NH+](C[C@H](O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of (2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The InChIKey is IDPUHLLNLXZUJU-ZDUSSCGKSA-P. The full InChI is InChI=1S/C15H22Cl2N2O3/c16-12-1-2-15(14(17)9-12)22-11-13(21)10-19-5-3-18(4-6-19)7-8-20/h1-2,9,13,20-21H,3-8,10-11H2/p+2/t13-/m0/s1.
What are the key properties of (2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
(2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol has a molecular weight of 351.27 g/mol, XLogP of -1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is sourced from PubChem (CID 6945098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).