(Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine

C20H23ClN3+ — CID 6861770

IUPAC(Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine
SMILESClC(/C=N\N1CC[NH+](Cc2ccccc2)CC1)=C/c1ccccc1
InChIInChI=1S/C20H22ClN3/c21-20(15-18-7-3-1-4-8-18)16-22-24-13-11-23(12-14-24)17-19-9-5-2-6-10-19/h1-10,15-16H,11-14,17H2/p+1/b20-15+,22-16-
InChIKeyQKKCESWVVGBVCJ-OHEWCHTRSA-O
MW340.88 g/mol
LogP2.65
Rot. Bonds5

About (Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine

(Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine (PubChem CID 6861770) has the molecular formula C20H23ClN3+ and a molecular weight of 340.88 g/mol. Its IUPAC name is (Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine
PubChem CID6861770
Molecular FormulaC20H23ClN3+
Molecular Weight340.88 g/mol
Exact Mass340.16
IUPAC Name(Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine
SMILESClC(/C=N\N1CC[NH+](Cc2ccccc2)CC1)=C/c1ccccc1
InChIInChI=1S/C20H22ClN3/c21-20(15-18-7-3-1-4-8-18)16-22-24-13-11-23(12-14-24)17-19-9-5-2-6-10-19/h1-10,15-16H,11-14,17H2/p+1/b20-15+,22-16-
InChIKeyQKKCESWVVGBVCJ-OHEWCHTRSA-O
XLogP2.65
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine?
The IUPAC name of (Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine (CID 6861770) is (Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine?
The canonical SMILES for (Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine is ClC(/C=N\N1CC[NH+](Cc2ccccc2)CC1)=C/c1ccccc1.
What is the InChIKey of (Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine?
The InChIKey is QKKCESWVVGBVCJ-OHEWCHTRSA-O. The full InChI is InChI=1S/C20H22ClN3/c21-20(15-18-7-3-1-4-8-18)16-22-24-13-11-23(12-14-24)17-19-9-5-2-6-10-19/h1-10,15-16H,11-14,17H2/p+1/b20-15+,22-16-.
What are the key properties of (Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine?
(Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine has a molecular weight of 340.88 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 6861770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).