3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene

C26H29ClN2O2 — CID 143559342

IUPAC3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene
SMILESCc1ccccc1.O=C(CCc1ccccc1Oc1ccc(Cl)cc1)N1CCNCC1
InChIInChI=1S/C19H21ClN2O2.C7H8/c20-16-6-8-17(9-7-16)24-18-4-2-1-3-15(18)5-10-19(23)22-13-11-21-12-14-22;1-7-5-3-2-4-6-7/h1-4,6-9,21H,5,10-14H2;2-6H,1H3
InChIKeyPOHZMZNVLMJUTO-UHFFFAOYSA-N
MW436.98 g/mol
LogP5.49
Rot. Bonds5

About 3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene

3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene (PubChem CID 143559342) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene
PubChem CID143559342
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene
SMILESCc1ccccc1.O=C(CCc1ccccc1Oc1ccc(Cl)cc1)N1CCNCC1
InChIInChI=1S/C19H21ClN2O2.C7H8/c20-16-6-8-17(9-7-16)24-18-4-2-1-3-15(18)5-10-19(23)22-13-11-21-12-14-22;1-7-5-3-2-4-6-7/h1-4,6-9,21H,5,10-14H2;2-6H,1H3
InChIKeyPOHZMZNVLMJUTO-UHFFFAOYSA-N
XLogP5.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene?
The IUPAC name of 3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene (CID 143559342) is 3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene?
The canonical SMILES for 3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene is Cc1ccccc1.O=C(CCc1ccccc1Oc1ccc(Cl)cc1)N1CCNCC1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene?
The InChIKey is POHZMZNVLMJUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2.C7H8/c20-16-6-8-17(9-7-16)24-18-4-2-1-3-15(18)5-10-19(23)22-13-11-21-12-14-22;1-7-5-3-2-4-6-7/h1-4,6-9,21H,5,10-14H2;2-6H,1H3.
What are the key properties of 3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene?
3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene has a molecular weight of 436.98 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)phenyl]-1-piperazin-1-ylpropan-1-one;toluene is sourced from PubChem (CID 143559342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).