(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine

C19H23ClN3+ — CID 6880210

IUPAC(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESCc1ccc(C[NH+]2CCN(/N=C/c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H22ClN3/c1-16-5-7-17(8-6-16)15-22-9-11-23(12-10-22)21-14-18-3-2-4-19(20)13-18/h2-8,13-14H,9-12,15H2,1H3/p+1/b21-14+
InChIKeyBBCJATHFFDATNK-KGENOOAVSA-O
MW328.87 g/mol
LogP2.38
Rot. Bonds4

About (E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine

(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine (PubChem CID 6880210) has the molecular formula C19H23ClN3+ and a molecular weight of 328.87 g/mol. Its IUPAC name is (E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
PubChem CID6880210
Molecular FormulaC19H23ClN3+
Molecular Weight328.87 g/mol
Exact Mass328.16
IUPAC Name(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESCc1ccc(C[NH+]2CCN(/N=C/c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H22ClN3/c1-16-5-7-17(8-6-16)15-22-9-11-23(12-10-22)21-14-18-3-2-4-19(20)13-18/h2-8,13-14H,9-12,15H2,1H3/p+1/b21-14+
InChIKeyBBCJATHFFDATNK-KGENOOAVSA-O
XLogP2.38
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6897565
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
CID 6879368
N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
CID 2180308
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
CID 2143757
(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6895199
(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6893865
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine
CID 6861747
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine
CID 2180312
(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]methanimine
CID 5347583
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylphenyl)methanimine
CID 879215
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine
CID 2143736
(Z)-1-(2,4-dichlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanimine
CID 7745954

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The IUPAC name of (E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine (CID 6880210) is (E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine.
What is the SMILES notation for (E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The canonical SMILES for (E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine is Cc1ccc(C[NH+]2CCN(/N=C/c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of (E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The InChIKey is BBCJATHFFDATNK-KGENOOAVSA-O. The full InChI is InChI=1S/C19H22ClN3/c1-16-5-7-17(8-6-16)15-22-9-11-23(12-10-22)21-14-18-3-2-4-19(20)13-18/h2-8,13-14H,9-12,15H2,1H3/p+1/b21-14+.
What are the key properties of (E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine has a molecular weight of 328.87 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine is sourced from PubChem (CID 6880210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).