1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine

C28H31ClN2 — CID 46230581

IUPAC1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine
SMILESClc1cccc(/C=C(\c2ccccc2)N2CCN(CCCCc3ccccc3)CC2)c1
InChIInChI=1S/C28H31ClN2/c29-27-16-9-13-25(22-27)23-28(26-14-5-2-6-15-26)31-20-18-30(19-21-31)17-8-7-12-24-10-3-1-4-11-24/h1-6,9-11,13-16,22-23H,7-8,12,17-21H2/b28-23+
InChIKeyTWRMHPQWXFJRPM-WEMUOSSPSA-N
MW431.02 g/mol
LogP6.48
Rot. Bonds8

About 1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine

1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine (PubChem CID 46230581) has the molecular formula C28H31ClN2 and a molecular weight of 431.02 g/mol. Its IUPAC name is 1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine.

Molecular Properties

Compound Name1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine
PubChem CID46230581
Molecular FormulaC28H31ClN2
Molecular Weight431.02 g/mol
Exact Mass430.22
IUPAC Name1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine
SMILESClc1cccc(/C=C(\c2ccccc2)N2CCN(CCCCc3ccccc3)CC2)c1
InChIInChI=1S/C28H31ClN2/c29-27-16-9-13-25(22-27)23-28(26-14-5-2-6-15-26)31-20-18-30(19-21-31)17-8-7-12-24-10-3-1-4-11-24/h1-6,9-11,13-16,22-23H,7-8,12,17-21H2/b28-23+
InChIKeyTWRMHPQWXFJRPM-WEMUOSSPSA-N
XLogP6.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.02
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Chlorcyclizine
CID 2710
Buclizine
CID 6729
Meclizine
CID 4034
Chlorcyclizine Hydrochloride
CID 62413
Meclozine Dihydrochloride
CID 64713
Meclizine Hydrochloride
CID 173612
Meclizine Monohydrochloride
CID 92303
Clocinizine
CID 5375618
1-(2-(3-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414720
1-Benzyl-4-(3,4-dichlorobenzyl)piperazine
CID 764022
1-(3-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 2845469
1-(4-Chloro-phenyl)-4-(3-phenyl-propyl)-piperazine
CID 3299322

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine?
The IUPAC name of 1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine (CID 46230581) is 1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine.
What is the SMILES notation for 1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine?
The canonical SMILES for 1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine is Clc1cccc(/C=C(\c2ccccc2)N2CCN(CCCCc3ccccc3)CC2)c1.
What is the InChIKey of 1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine?
The InChIKey is TWRMHPQWXFJRPM-WEMUOSSPSA-N. The full InChI is InChI=1S/C28H31ClN2/c29-27-16-9-13-25(22-27)23-28(26-14-5-2-6-15-26)31-20-18-30(19-21-31)17-8-7-12-24-10-3-1-4-11-24/h1-6,9-11,13-16,22-23H,7-8,12,17-21H2/b28-23+.
What are the key properties of 1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine?
1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine has a molecular weight of 431.02 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(3-chlorophenyl)-1-phenylethenyl]-4-(4-phenylbutyl)piperazine is sourced from PubChem (CID 46230581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).