(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol

C28H42N2O4 — CID 51623853

IUPAC(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C28H42N2O4/c1-21(2)23-5-9-27(10-6-23)33-19-25(31)17-29-13-15-30(16-14-29)18-26(32)20-34-28-11-7-24(8-12-28)22(3)4/h5-12,21-22,25-26,31-32H,13-20H2,1-4H3/t25-,26-/m0/s1
InChIKeyNVIRMVZXDGZJGX-UIOOFZCWSA-N
MW470.65 g/mol
LogP3.73
Rot. Bonds12

About (2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol

(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol (PubChem CID 51623853) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
PubChem CID51623853
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C28H42N2O4/c1-21(2)23-5-9-27(10-6-23)33-19-25(31)17-29-13-15-30(16-14-29)18-26(32)20-34-28-11-7-24(8-12-28)22(3)4/h5-12,21-22,25-26,31-32H,13-20H2,1-4H3/t25-,26-/m0/s1
InChIKeyNVIRMVZXDGZJGX-UIOOFZCWSA-N
XLogP3.73
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 21237689
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2882133
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 2132816
(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-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 51975381
1-(2,6-dimethylmorpholin-4-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237688
1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 43865760
1-(4-methylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 86928518
1-(4-aminophenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 43364508

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol (CID 51623853) is (2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol is CC(C)c1ccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of (2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is NVIRMVZXDGZJGX-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-21(2)23-5-9-27(10-6-23)33-19-25(31)17-29-13-15-30(16-14-29)18-26(32)20-34-28-11-7-24(8-12-28)22(3)4/h5-12,21-22,25-26,31-32H,13-20H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 470.65 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 51623853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).