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

C30H28ClN5 — CID 123172480

IUPAC3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3ccc(C=Cc4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIInChI=1S/C30H28ClN5/c31-29-18-25(16-28(19-29)22-35-11-10-33-23-35)5-4-24-6-8-30(9-7-24)36-14-12-34(13-15-36)21-27-3-1-2-26(17-27)20-32/h1-11,16-19,23H,12-15,21-22H2
InChIKeyUICMTUOGJVCHFZ-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.95
Rot. Bonds7

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

3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 123172480) has the molecular formula C30H28ClN5 and a molecular weight of 494.04 g/mol. Its IUPAC name is 3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID123172480
Molecular FormulaC30H28ClN5
Molecular Weight494.04 g/mol
Exact Mass493.20
IUPAC Name3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3ccc(C=Cc4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIInChI=1S/C30H28ClN5/c31-29-18-25(16-28(19-29)22-35-11-10-33-23-35)5-4-24-6-8-30(9-7-24)36-14-12-34(13-15-36)21-27-3-1-2-26(17-27)20-32/h1-11,16-19,23H,12-15,21-22H2
InChIKeyUICMTUOGJVCHFZ-UHFFFAOYSA-N
XLogP5.95
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile (CID 123172480) is 3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN(c3ccc(C=Cc4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1.
What is the InChIKey of 3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is UICMTUOGJVCHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5/c31-29-18-25(16-28(19-29)22-35-11-10-33-23-35)5-4-24-6-8-30(9-7-24)36-14-12-34(13-15-36)21-27-3-1-2-26(17-27)20-32/h1-11,16-19,23H,12-15,21-22H2.
What are the key properties of 3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile?
3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 494.04 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 123172480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).