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

C24H25ClN4O — CID 131748940

IUPAC1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C24H25ClN4O/c1-19(30)28-10-12-29(13-11-28)24-6-4-20(5-7-24)2-3-21-14-22(16-23(25)15-21)17-27-9-8-26-18-27/h2-9,14-16,18H,10-13,17H2,1H3/b3-2+
InChIKeyKBPQRZSKUGWBJI-NSCUHMNNSA-N
MW420.94 g/mol
LogP4.42
Rot. Bonds5

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

1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 131748940) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
PubChem CID131748940
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIInChI=1S/C24H25ClN4O/c1-19(30)28-10-12-29(13-11-28)24-6-4-20(5-7-24)2-3-21-14-22(16-23(25)15-21)17-27-9-8-26-18-27/h2-9,14-16,18H,10-13,17H2,1H3/b3-2+
InChIKeyKBPQRZSKUGWBJI-NSCUHMNNSA-N
XLogP4.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.42
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'}

Analyze 1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-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-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone (CID 131748940) is 1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is KBPQRZSKUGWBJI-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-19(30)28-10-12-29(13-11-28)24-6-4-20(5-7-24)2-3-21-14-22(16-23(25)15-21)17-27-9-8-26-18-27/h2-9,14-16,18H,10-13,17H2,1H3/b3-2+.
What are the key properties of 1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 420.94 g/mol, XLogP of 4.42, 5 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-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 131748940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).