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

C20H23BrN3+ — CID 6879956

IUPAC(E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine
SMILESBrC(=C\c1ccccc1)/C=N/N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H22BrN3/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+
InChIKeyDYNORDCFBLDDQF-IJDGKNKPSA-O
MW385.33 g/mol
LogP2.81
Rot. Bonds5

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

(E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine (PubChem CID 6879956) has the molecular formula C20H23BrN3+ and a molecular weight of 385.33 g/mol. Its IUPAC name is (E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine
PubChem CID6879956
Molecular FormulaC20H23BrN3+
Molecular Weight385.33 g/mol
Exact Mass384.11
IUPAC Name(E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine
SMILESBrC(=C\c1ccccc1)/C=N/N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H22BrN3/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+
InChIKeyDYNORDCFBLDDQF-IJDGKNKPSA-O
XLogP2.81
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine
CID 6861770
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
CID 6879368
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine
CID 6861747
(E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine
CID 5342562
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
CID 6861753
(Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine
CID 6887514
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine
CID 6896955
methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
CID 6861760
1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium
CID 6992133
(E,E)-2-bromo-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6899949
N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
CID 2139353
2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 5074564

Frequently Asked Questions

What is the IUPAC name of (E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine?
The IUPAC name of (E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine (CID 6879956) is (E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine?
The canonical SMILES for (E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine is BrC(=C\c1ccccc1)/C=N/N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine?
The InChIKey is DYNORDCFBLDDQF-IJDGKNKPSA-O. The full InChI is InChI=1S/C20H22BrN3/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 (E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine?
(E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine has a molecular weight of 385.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 6879956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).