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

C26H26ClN3O — CID 122439278

IUPAC1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1
InChIInChI=1S/C26H26ClN3O/c1-20(31)29-11-13-30(14-12-29)26-8-6-21(7-9-26)4-5-22-15-24(18-25(27)17-22)16-23-3-2-10-28-19-23/h2-10,15,17-19H,11-14,16H2,1H3/b5-4+
InChIKeyBTBOCXFTRJPABF-SNAWJCMRSA-N
MW431.97 g/mol
LogP5.16
Rot. Bonds5

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

1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 122439278) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
PubChem CID122439278
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1
InChIInChI=1S/C26H26ClN3O/c1-20(31)29-11-13-30(14-12-29)26-8-6-21(7-9-26)4-5-22-15-24(18-25(27)17-22)16-23-3-2-10-28-19-23/h2-10,15,17-19H,11-14,16H2,1H3/b5-4+
InChIKeyBTBOCXFTRJPABF-SNAWJCMRSA-N
XLogP5.16
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone (CID 122439278) is 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cc4cccnc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is BTBOCXFTRJPABF-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-20(31)29-11-13-30(14-12-29)26-8-6-21(7-9-26)4-5-22-15-24(18-25(27)17-22)16-23-3-2-10-28-19-23/h2-10,15,17-19H,11-14,16H2,1H3/b5-4+.
What are the key properties of 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 431.97 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-2-[3-chloro-5-(pyridin-3-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122439278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).