1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone

C26H26ClN3O2 — CID 122439266

IUPAC1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1
InChIInChI=1S/C26H26ClN3O2/c1-20(31)29-11-13-30(14-12-29)25-8-6-21(7-9-25)4-5-22-15-23(17-24(27)16-22)19-32-26-3-2-10-28-18-26/h2-10,15-18H,11-14,19H2,1H3/b5-4+
InChIKeyIJLHEUSFBQKSGO-SNAWJCMRSA-N
MW447.97 g/mol
LogP5.15
Rot. Bonds6

About 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 122439266) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
PubChem CID122439266
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1
InChIInChI=1S/C26H26ClN3O2/c1-20(31)29-11-13-30(14-12-29)25-8-6-21(7-9-25)4-5-22-15-23(17-24(27)16-22)19-32-26-3-2-10-28-18-26/h2-10,15-18H,11-14,19H2,1H3/b5-4+
InChIKeyIJLHEUSFBQKSGO-SNAWJCMRSA-N
XLogP5.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone (CID 122439266) is 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is IJLHEUSFBQKSGO-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-20(31)29-11-13-30(14-12-29)25-8-6-21(7-9-25)4-5-22-15-23(17-24(27)16-22)19-32-26-3-2-10-28-18-26/h2-10,15-18H,11-14,19H2,1H3/b5-4+.
What are the key properties of 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 447.97 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-yloxymethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122439266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).