1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride

C18H32Cl2N2O3 — CID 16807098

IUPAC1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCCc1ccc(OCCOCC(O)CN2CCN(C)CC2)cc1.Cl.Cl
InChIInChI=1S/C18H30N2O3.2ClH/c1-3-16-4-6-18(7-5-16)23-13-12-22-15-17(21)14-20-10-8-19(2)9-11-20;;/h4-7,17,21H,3,8-15H2,1-2H3;2*1H
InChIKeyTULBWWUMMBSIKB-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.10
Rot. Bonds9

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

1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 16807098) has the molecular formula C18H32Cl2N2O3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID16807098
Molecular FormulaC18H32Cl2N2O3
Molecular Weight395.37 g/mol
Exact Mass394.18
IUPAC Name1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCCc1ccc(OCCOCC(O)CN2CCN(C)CC2)cc1.Cl.Cl
InChIInChI=1S/C18H30N2O3.2ClH/c1-3-16-4-6-18(7-5-16)23-13-12-22-15-17(21)14-20-10-8-19(2)9-11-20;;/h4-7,17,21H,3,8-15H2,1-2H3;2*1H
InChIKeyTULBWWUMMBSIKB-UHFFFAOYSA-N
XLogP2.10
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.10
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

1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7424688
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7165456
1-(4-methylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 2769804
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
1-[2-[2-(4-ethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
CID 2888407
1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 12005912
1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 12005829
(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 51975381
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 12006100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 16807098) is 1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride is CCc1ccc(OCCOCC(O)CN2CCN(C)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is TULBWWUMMBSIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3.2ClH/c1-3-16-4-6-18(7-5-16)23-13-12-22-15-17(21)14-20-10-8-19(2)9-11-20;;/h4-7,17,21H,3,8-15H2,1-2H3;2*1H.
What are the key properties of 1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 395.37 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 16807098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).