(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol

C16H28N2O2+2 — CID 2046208

IUPAC(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCCc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C16H26N2O2/c1-3-14-4-6-16(7-5-14)20-13-15(19)12-18-10-8-17(2)9-11-18/h4-7,15,19H,3,8-13H2,1-2H3/p+2/t15-/m0/s1
InChIKeyYYTLATYPGKVEQP-HNNXBMFYSA-P
MW280.41 g/mol
LogP-1.60
Rot. Bonds6

About (2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol

(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 2046208) has the molecular formula C16H28N2O2+2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
PubChem CID2046208
Molecular FormulaC16H28N2O2+2
Molecular Weight280.41 g/mol
Exact Mass280.21
IUPAC Name(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCCc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C16H26N2O2/c1-3-14-4-6-16(7-5-14)20-13-15(19)12-18-10-8-17(2)9-11-18/h4-7,15,19H,3,8-13H2,1-2H3/p+2/t15-/m0/s1
InChIKeyYYTLATYPGKVEQP-HNNXBMFYSA-P
XLogP-1.60
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386839
(2R)-1-(4-ethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7058452
1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
CID 2144752
(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6952514
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
(2S)-1-morpholin-4-ium-4-yl-3-(4-propylphenoxy)propan-2-ol
CID 7047424
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propoxy]phenoxy]-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7232193
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940355
(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 7746018

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 2046208) is (2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol is CCc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of (2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The InChIKey is YYTLATYPGKVEQP-HNNXBMFYSA-P. The full InChI is InChI=1S/C16H26N2O2/c1-3-14-4-6-16(7-5-14)20-13-15(19)12-18-10-8-17(2)9-11-18/h4-7,15,19H,3,8-13H2,1-2H3/p+2/t15-/m0/s1.
What are the key properties of (2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 280.41 g/mol, XLogP of -1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 2046208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).