(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol

C26H38N2O4 — CID 27532210

IUPAC(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C26H38N2O4/c1-26(2,3)21-9-11-23(12-10-21)32-18-17-31-20-22(29)19-27-13-15-28(16-14-27)24-7-5-6-8-25(24)30-4/h5-12,22,29H,13-20H2,1-4H3/t22-/m1/s1
InChIKeyVNBQMHNPLUSPSM-JOCHJYFZSA-N
MW442.60 g/mol
LogP3.57
Rot. Bonds10

About (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol

(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 27532210) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID27532210
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C26H38N2O4/c1-26(2,3)21-9-11-23(12-10-21)32-18-17-31-20-22(29)19-27-13-15-28(16-14-27)24-7-5-6-8-25(24)30-4/h5-12,22,29H,13-20H2,1-4H3/t22-/m1/s1
InChIKeyVNBQMHNPLUSPSM-JOCHJYFZSA-N
XLogP3.57
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.57
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-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
CID 100798354
1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16807037
1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 15945593
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 30930100
1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 29404375
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-undecoxypropan-2-ol
CID 110181867
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770611
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 829697

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 27532210) is (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is VNBQMHNPLUSPSM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-26(2,3)21-9-11-23(12-10-21)32-18-17-31-20-22(29)19-27-13-15-28(16-14-27)24-7-5-6-8-25(24)30-4/h5-12,22,29H,13-20H2,1-4H3/t22-/m1/s1.
What are the key properties of (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 442.60 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 27532210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).