1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol

C26H29ClN2O2 — CID 54173044

IUPAC1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol
SMILESOC(CCl)CON1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29ClN2O2/c27-20-25(30)21-31-29-18-16-28(17-19-29)26(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25,30H,16-21H2
InChIKeyOWIZCFJNLOPAGA-UHFFFAOYSA-N
MW436.98 g/mol
LogP4.13
Rot. Bonds8

About 1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol

1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol (PubChem CID 54173044) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol
PubChem CID54173044
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol
SMILESOC(CCl)CON1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29ClN2O2/c27-20-25(30)21-31-29-18-16-28(17-19-29)26(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25,30H,16-21H2
InChIKeyOWIZCFJNLOPAGA-UHFFFAOYSA-N
XLogP4.13
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol?
The IUPAC name of 1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol (CID 54173044) is 1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol.
What is the SMILES notation for 1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol?
The canonical SMILES for 1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol is OC(CCl)CON1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol?
The InChIKey is OWIZCFJNLOPAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c27-20-25(30)21-31-29-18-16-28(17-19-29)26(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25,30H,16-21H2.
What are the key properties of 1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol?
1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol has a molecular weight of 436.98 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-tritylpiperazin-1-yl)oxypropan-2-ol is sourced from PubChem (CID 54173044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).