1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride

C20H36Cl2N2O3 — CID 16807106

IUPAC1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride
SMILESCCN1CCN(CC(O)COCCOc2ccccc2C(C)C)CC1.Cl.Cl
InChIInChI=1S/C20H34N2O3.2ClH/c1-4-21-9-11-22(12-10-21)15-18(23)16-24-13-14-25-20-8-6-5-7-19(20)17(2)3;;/h5-8,17-18,23H,4,9-16H2,1-3H3;2*1H
InChIKeyGTZKMQQYLIHBHM-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.05
Rot. Bonds10

About 1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride

1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride (PubChem CID 16807106) has the molecular formula C20H36Cl2N2O3 and a molecular weight of 423.43 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride
PubChem CID16807106
Molecular FormulaC20H36Cl2N2O3
Molecular Weight423.43 g/mol
Exact Mass422.21
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride
SMILESCCN1CCN(CC(O)COCCOc2ccccc2C(C)C)CC1.Cl.Cl
InChIInChI=1S/C20H34N2O3.2ClH/c1-4-21-9-11-22(12-10-21)15-18(23)16-24-13-14-25-20-8-6-5-7-19(20)17(2)3;;/h5-8,17-18,23H,4,9-16H2,1-3H3;2*1H
InChIKeyGTZKMQQYLIHBHM-UHFFFAOYSA-N
XLogP3.05
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-methylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 7165470
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 30930100
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 110898165
3-(4-ethylpiperazin-1-yl)-1-(2-propoxyphenyl)propan-1-ol
CID 82105545
cyclopropyl-[4-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]methanone
CID 2535934
(1S)-1-[2-[2-(2-methylpropoxy)ethoxy]phenyl]ethanol
CID 106453765
(2S)-1-ethoxy-3-[4-[(1R)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]propan-2-ol
CID 97213571
1-(2-propan-2-ylphenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898544
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4880725
1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807098

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride (CID 16807106) is 1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride is CCN1CCN(CC(O)COCCOc2ccccc2C(C)C)CC1.Cl.Cl.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride?
The InChIKey is GTZKMQQYLIHBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3.2ClH/c1-4-21-9-11-22(12-10-21)15-18(23)16-24-13-14-25-20-8-6-5-7-19(20)17(2)3;;/h5-8,17-18,23H,4,9-16H2,1-3H3;2*1H.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride?
1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride has a molecular weight of 423.43 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 16807106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).