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

C24H34N2O4 — CID 1119168

IUPAC(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3cccc(C)c3)CC2)c1
InChIInChI=1S/C24H34N2O4/c1-19-5-3-7-23(13-19)29-17-21(27)15-25-9-11-26(12-10-25)16-22(28)18-30-24-8-4-6-20(2)14-24/h3-8,13-14,21-22,27-28H,9-12,15-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyJBFGKRYGGJZGTH-VXKWHMMOSA-N
MW414.55 g/mol
LogP2.10
Rot. Bonds10

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

(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol (PubChem CID 1119168) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
PubChem CID1119168
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3cccc(C)c3)CC2)c1
InChIInChI=1S/C24H34N2O4/c1-19-5-3-7-23(13-19)29-17-21(27)15-25-9-11-26(12-10-25)16-22(28)18-30-24-8-4-6-20(2)14-24/h3-8,13-14,21-22,27-28H,9-12,15-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyJBFGKRYGGJZGTH-VXKWHMMOSA-N
XLogP2.10
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128
1-(3-methylphenoxy)-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 134058236
2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30738897
(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056
2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide
CID 70048413
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 31085477
1-(3-methylphenoxy)-3-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898554
1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 141041950

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol (CID 1119168) is (2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol is Cc1cccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3cccc(C)c3)CC2)c1.
What is the InChIKey of (2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is JBFGKRYGGJZGTH-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-19-5-3-7-23(13-19)29-17-21(27)15-25-9-11-26(12-10-25)16-22(28)18-30-24-8-4-6-20(2)14-24/h3-8,13-14,21-22,27-28H,9-12,15-18H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol?
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 414.55 g/mol, XLogP of 2.10, 10 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-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 1119168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).