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

C19H23ClN3O+ — CID 2143757

IUPACN-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
SMILESCOc1cccc(C=NN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H22ClN3O/c1-24-19-4-2-3-17(13-19)14-21-23-11-9-22(10-12-23)15-16-5-7-18(20)8-6-16/h2-8,13-14H,9-12,15H2,1H3/p+1
InChIKeyQEVLYGAVMBKXIU-UHFFFAOYSA-O
MW344.87 g/mol
LogP2.08
Rot. Bonds5

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

N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine (PubChem CID 2143757) has the molecular formula C19H23ClN3O+ and a molecular weight of 344.87 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
PubChem CID2143757
Molecular FormulaC19H23ClN3O+
Molecular Weight344.87 g/mol
Exact Mass344.15
IUPAC NameN-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
SMILESCOc1cccc(C=NN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H22ClN3O/c1-24-19-4-2-3-17(13-19)14-21-23-11-9-22(10-12-23)15-16-5-7-18(20)8-6-16/h2-8,13-14H,9-12,15H2,1H3/p+1
InChIKeyQEVLYGAVMBKXIU-UHFFFAOYSA-O
XLogP2.08
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6880210
(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6893865
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine
CID 2180312
(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6895199
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
CID 6879368
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine
CID 2143736
N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
CID 2180308
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol
CID 135821474
(E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine
CID 42991028
(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6897565
1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 3710833
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylphenyl)methanimine
CID 879215

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine?
The IUPAC name of N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine (CID 2143757) is N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine?
The canonical SMILES for N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine is COc1cccc(C=NN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine?
The InChIKey is QEVLYGAVMBKXIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClN3O/c1-24-19-4-2-3-17(13-19)14-21-23-11-9-22(10-12-23)15-16-5-7-18(20)8-6-16/h2-8,13-14H,9-12,15H2,1H3/p+1.
What are the key properties of N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine?
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine has a molecular weight of 344.87 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine is sourced from PubChem (CID 2143757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).