1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium

C19H34N2O+2 — CID 2216199

IUPAC1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium
SMILESCC[C@H](C)c1ccccc1OCCC[NH+]1CC[NH+](CC)CC1
InChIInChI=1S/C19H32N2O/c1-4-17(3)18-9-6-7-10-19(18)22-16-8-11-21-14-12-20(5-2)13-15-21/h6-7,9-10,17H,4-5,8,11-16H2,1-3H3/p+2/t17-/m0/s1
InChIKeyWGLDNGJKCLVIFW-KRWDZBQOSA-P
MW306.49 g/mol
LogP0.77
Rot. Bonds8

About 1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium

1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium (PubChem CID 2216199) has the molecular formula C19H34N2O+2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium
PubChem CID2216199
Molecular FormulaC19H34N2O+2
Molecular Weight306.49 g/mol
Exact Mass306.27
IUPAC Name1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium
SMILESCC[C@H](C)c1ccccc1OCCC[NH+]1CC[NH+](CC)CC1
InChIInChI=1S/C19H32N2O/c1-4-17(3)18-9-6-7-10-19(18)22-16-8-11-21-14-12-20(5-2)13-15-21/h6-7,9-10,17H,4-5,8,11-16H2,1-3H3/p+2/t17-/m0/s1
InChIKeyWGLDNGJKCLVIFW-KRWDZBQOSA-P
XLogP0.77
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium
CID 2194726
1-[4-[2-[(2S)-butan-2-yl]phenoxy]butyl]azepan-1-ium
CID 2194728
4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]morpholin-4-ium
CID 7381404
2-(2-butan-2-ylphenoxy)ethanolate
CID 164822470
4-(2-butan-2-ylphenoxy)butan-2-amine
CID 43118978
N-[3-(2-butan-2-ylphenoxy)propyl]butan-1-amine
CID 2923717
4-[2-[(2R)-butan-2-yl]phenoxy]-N,N-diethylbutan-1-amine
CID 2298137
N-[3-[2-[(2R)-butan-2-yl]phenoxy]propyl]butan-1-amine
CID 2299738
N-[3-(2-butan-2-ylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2923118
(2R,6R)-4-[2-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 7413497
1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium
CID 7126678
3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium
CID 2199598

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium (CID 2216199) is 1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium is CC[C@H](C)c1ccccc1OCCC[NH+]1CC[NH+](CC)CC1.
What is the InChIKey of 1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium?
The InChIKey is WGLDNGJKCLVIFW-KRWDZBQOSA-P. The full InChI is InChI=1S/C19H32N2O/c1-4-17(3)18-9-6-7-10-19(18)22-16-8-11-21-14-12-20(5-2)13-15-21/h6-7,9-10,17H,4-5,8,11-16H2,1-3H3/p+2/t17-/m0/s1.
What are the key properties of 1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium?
1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium has a molecular weight of 306.49 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 2216199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).