1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium

C17H30N2O3+2 — CID 7375631

IUPAC1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium
SMILESCOc1cccc(OC)c1OC[C@H](C)C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C17H28N2O3/c1-14(12-19-10-8-18(2)9-11-19)13-22-17-15(20-3)6-5-7-16(17)21-4/h5-7,14H,8-13H2,1-4H3/p+2/t14-/m1/s1
InChIKeyXWAXLBKGEMYLDV-CQSZACIVSA-P
MW310.44 g/mol
LogP-0.87
Rot. Bonds7

About 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium

1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium (PubChem CID 7375631) has the molecular formula C17H30N2O3+2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium
PubChem CID7375631
Molecular FormulaC17H30N2O3+2
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium
SMILESCOc1cccc(OC)c1OC[C@H](C)C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C17H28N2O3/c1-14(12-19-10-8-18(2)9-11-19)13-22-17-15(20-3)6-5-7-16(17)21-4/h5-7,14H,8-13H2,1-4H3/p+2/t14-/m1/s1
InChIKeyXWAXLBKGEMYLDV-CQSZACIVSA-P
XLogP-0.87
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6933685
N-[3-(2,6-dimethoxyphenoxy)-2-methylpropyl]cyclopropanamine
CID 62450901
3-(2,6-dimethoxyphenoxy)-N-ethyl-2-methylpropan-1-amine
CID 62450721
N-tert-butyl-3-(2,6-dimethoxyphenoxy)-2-methylpropan-1-amine
CID 62451084
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate
CID 6964799
1-(2,6-dimethoxyphenoxy)propan-2-ylhydrazine
CID 112512168
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
CID 2262417
1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6948174
[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7196503
[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6988830

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium (CID 7375631) is 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium is COc1cccc(OC)c1OC[C@H](C)C[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium?
The InChIKey is XWAXLBKGEMYLDV-CQSZACIVSA-P. The full InChI is InChI=1S/C17H28N2O3/c1-14(12-19-10-8-18(2)9-11-19)13-22-17-15(20-3)6-5-7-16(17)21-4/h5-7,14H,8-13H2,1-4H3/p+2/t14-/m1/s1.
What are the key properties of 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium?
1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium has a molecular weight of 310.44 g/mol, XLogP of -0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7375631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).