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

C15H26N2O3+2 — CID 4742984

IUPAC1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCOc1cccc(OCC(O)C[NH+]2CC[NH+](C)CC2)c1
InChIInChI=1S/C15H24N2O3/c1-16-6-8-17(9-7-16)11-13(18)12-20-15-5-3-4-14(10-15)19-2/h3-5,10,13,18H,6-9,11-12H2,1-2H3/p+2
InChIKeyKAHPNLALOAEZQW-UHFFFAOYSA-P
MW282.38 g/mol
LogP-2.15
Rot. Bonds6

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

1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 4742984) has the molecular formula C15H26N2O3+2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
PubChem CID4742984
Molecular FormulaC15H26N2O3+2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCOc1cccc(OCC(O)C[NH+]2CC[NH+](C)CC2)c1
InChIInChI=1S/C15H24N2O3/c1-16-6-8-17(9-7-16)11-13(18)12-20-15-5-3-4-14(10-15)19-2/h3-5,10,13,18H,6-9,11-12H2,1-2H3/p+2
InChIKeyKAHPNLALOAEZQW-UHFFFAOYSA-P
XLogP-2.15
TPSA47.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 5-2.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3-methoxyphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6940086
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 7058675
(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6952514
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
(2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6992895
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611
1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
CID 2144752
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The IUPAC name of 1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 4742984) is 1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The canonical SMILES for 1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol is COc1cccc(OCC(O)C[NH+]2CC[NH+](C)CC2)c1.
What is the InChIKey of 1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The InChIKey is KAHPNLALOAEZQW-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H24N2O3/c1-16-6-8-17(9-7-16)11-13(18)12-20-15-5-3-4-14(10-15)19-2/h3-5,10,13,18H,6-9,11-12H2,1-2H3/p+2.
What are the key properties of 1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 282.38 g/mol, XLogP of -2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 4742984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).