(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol

C26H36Cl2N2O3 — CID 161200221

IUPAC(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESC[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CN3CCNCC3)cc2)cc1Cl
InChIInChI=1S/C26H36Cl2N2O3/c1-19(15-27)17-33-25-9-6-21(14-24(25)28)26(2,3)20-4-7-23(8-5-20)32-18-22(31)16-30-12-10-29-11-13-30/h4-9,14,19,22,29,31H,10-13,15-18H2,1-3H3/t19-,22+/m1/s1
InChIKeyCTEHNZJNZVTOFQ-KNQAVFIVSA-N
MW495.49 g/mol
LogP4.56
Rot. Bonds11

About (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol

(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol (PubChem CID 161200221) has the molecular formula C26H36Cl2N2O3 and a molecular weight of 495.49 g/mol. Its IUPAC name is (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
PubChem CID161200221
Molecular FormulaC26H36Cl2N2O3
Molecular Weight495.49 g/mol
Exact Mass494.21
IUPAC Name(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESC[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CN3CCNCC3)cc2)cc1Cl
InChIInChI=1S/C26H36Cl2N2O3/c1-19(15-27)17-33-25-9-6-21(14-24(25)28)26(2,3)20-4-7-23(8-5-20)32-18-22(31)16-30-12-10-29-11-13-30/h4-9,14,19,22,29,31H,10-13,15-18H2,1-3H3/t19-,22+/m1/s1
InChIKeyCTEHNZJNZVTOFQ-KNQAVFIVSA-N
XLogP4.56
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
CID 158616511
(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
CID 158616508
1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2R)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 158415364
1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
CID 145119747
(2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 135376012
(2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 158411880
(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodotriazol-1-yl]propan-2-ol
CID 158998138
1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane
CID 145119518
1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol
CID 159537200
(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 160979184
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
CID 118052736
(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 135375856

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol (CID 161200221) is (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol is C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CN3CCNCC3)cc2)cc1Cl.
What is the InChIKey of (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The InChIKey is CTEHNZJNZVTOFQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H36Cl2N2O3/c1-19(15-27)17-33-25-9-6-21(14-24(25)28)26(2,3)20-4-7-23(8-5-20)32-18-22(31)16-30-12-10-29-11-13-30/h4-9,14,19,22,29,31H,10-13,15-18H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol has a molecular weight of 495.49 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol is sourced from PubChem (CID 161200221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).