(1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol

C23H32N2O3 — CID 34886896

IUPAC(1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol
SMILESCc1cccc(C)c1OCCO[C@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H32N2O3/c1-19-7-6-8-20(2)23(19)28-16-15-27-22(26)18-25-13-11-24(12-14-25)17-21-9-4-3-5-10-21/h3-10,22,26H,11-18H2,1-2H3/t22-/m0/s1
InChIKeyKDRYWTJLQOOGNH-QFIPXVFZSA-N
MW384.52 g/mol
LogP2.84
Rot. Bonds9

About (1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol

(1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol (PubChem CID 34886896) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is (1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol.

Molecular Properties

Compound Name(1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol
PubChem CID34886896
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name(1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol
SMILESCc1cccc(C)c1OCCO[C@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H32N2O3/c1-19-7-6-8-20(2)23(19)28-16-15-27-22(26)18-25-13-11-24(12-14-25)17-21-9-4-3-5-10-21/h3-10,22,26H,11-18H2,1-2H3/t22-/m0/s1
InChIKeyKDRYWTJLQOOGNH-QFIPXVFZSA-N
XLogP2.84
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150300
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150298
1-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]piperazine
CID 11278783
1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
CID 21237751
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-(4-benzylpiperazin-1-yl)-3-chloropropan-2-ol
CID 11777838
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(2R)-1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 7746132

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol?
The IUPAC name of (1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol (CID 34886896) is (1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol.
What is the SMILES notation for (1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol?
The canonical SMILES for (1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol is Cc1cccc(C)c1OCCO[C@H](O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol?
The InChIKey is KDRYWTJLQOOGNH-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-19-7-6-8-20(2)23(19)28-16-15-27-22(26)18-25-13-11-24(12-14-25)17-21-9-4-3-5-10-21/h3-10,22,26H,11-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol?
(1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol has a molecular weight of 384.52 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-benzylpiperazin-1-yl)-1-[2-(2,6-dimethylphenoxy)ethoxy]ethanol is sourced from PubChem (CID 34886896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).