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

C25H34Cl2N2O3 — CID 145119747

IUPAC1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESCC(C)(c1ccc(OCC(O)CN2CCNCC2)cc1)c1ccc(OCCCCl)c(Cl)c1
InChIInChI=1S/C25H34Cl2N2O3/c1-25(2,20-6-9-24(23(27)16-20)31-15-3-10-26)19-4-7-22(8-5-19)32-18-21(30)17-29-13-11-28-12-14-29/h4-9,16,21,28,30H,3,10-15,17-18H2,1-2H3
InChIKeyVYHOUWOXMWYQQI-UHFFFAOYSA-N
MW481.46 g/mol
LogP4.32
Rot. Bonds11

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

1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol (PubChem CID 145119747) has the molecular formula C25H34Cl2N2O3 and a molecular weight of 481.46 g/mol. Its IUPAC name is 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
PubChem CID145119747
Molecular FormulaC25H34Cl2N2O3
Molecular Weight481.46 g/mol
Exact Mass480.19
IUPAC Name1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESCC(C)(c1ccc(OCC(O)CN2CCNCC2)cc1)c1ccc(OCCCCl)c(Cl)c1
InChIInChI=1S/C25H34Cl2N2O3/c1-25(2,20-6-9-24(23(27)16-20)31-15-3-10-26)19-4-7-22(8-5-19)32-18-21(30)17-29-13-11-28-12-14-29/h4-9,16,21,28,30H,3,10-15,17-18H2,1-2H3
InChIKeyVYHOUWOXMWYQQI-UHFFFAOYSA-N
XLogP4.32
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane
CID 145119518
(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
1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol
CID 145119823
(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-piperazin-1-yl-3-(4-propoxyphenoxy)propan-2-ol
CID 65449830
(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 160979184
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577
4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol
CID 145119525
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 135375916

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol (CID 145119747) is 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol is CC(C)(c1ccc(OCC(O)CN2CCNCC2)cc1)c1ccc(OCCCCl)c(Cl)c1.
What is the InChIKey of 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The InChIKey is VYHOUWOXMWYQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N2O3/c1-25(2,20-6-9-24(23(27)16-20)31-15-3-10-26)19-4-7-22(8-5-19)32-18-21(30)17-29-13-11-28-12-14-29/h4-9,16,21,28,30H,3,10-15,17-18H2,1-2H3.
What are the key properties of 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol has a molecular weight of 481.46 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol is sourced from PubChem (CID 145119747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).