(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C17H28N2O4 — CID 7165456

IUPAC(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1cccc(OCCOC[C@@H](O)CN2CCN(C)CC2)c1
InChIInChI=1S/C17H28N2O4/c1-18-6-8-19(9-7-18)13-15(20)14-22-10-11-23-17-5-3-4-16(12-17)21-2/h3-5,12,15,20H,6-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyVHZGCYXOTSJNQD-HNNXBMFYSA-N
MW324.42 g/mol
LogP0.70
Rot. Bonds9

About (2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 7165456) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID7165456
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCOc1cccc(OCCOC[C@@H](O)CN2CCN(C)CC2)c1
InChIInChI=1S/C17H28N2O4/c1-18-6-8-19(9-7-18)13-15(20)14-22-10-11-23-17-5-3-4-16(12-17)21-2/h3-5,12,15,20H,6-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyVHZGCYXOTSJNQD-HNNXBMFYSA-N
XLogP0.70
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 9498868
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 30930104
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7424688
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807098
(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 7165322
(2S)-1-(4-methylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 7165470
1-(3-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol;hydrochloride
CID 2770236
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53347090
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 5150847

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 7165456) is (2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is COc1cccc(OCCOC[C@@H](O)CN2CCN(C)CC2)c1.
What is the InChIKey of (2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is VHZGCYXOTSJNQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-18-6-8-19(9-7-18)13-15(20)14-22-10-11-23-17-5-3-4-16(12-17)21-2/h3-5,12,15,20H,6-11,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 324.42 g/mol, XLogP of 0.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 7165456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).