N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine

C21H26ClN3O3 — CID 1361808

IUPACN-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(C=NN2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H26ClN3O3/c1-26-19-12-17(13-20(27-2)21(19)28-3)14-23-25-10-8-24(9-11-25)15-16-4-6-18(22)7-5-16/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyAGYJTCVCVZVNPD-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.52
Rot. Bonds7

About N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine

N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine (PubChem CID 1361808) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine
PubChem CID1361808
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC NameN-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(C=NN2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H26ClN3O3/c1-26-19-12-17(13-20(27-2)21(19)28-3)14-23-25-10-8-24(9-11-25)15-16-4-6-18(22)7-5-16/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyAGYJTCVCVZVNPD-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(Z)-N-(4-benzylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)methanimine
CID 5413985
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol
CID 1358323
2-methoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 135635783
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylphenyl)methanimine
CID 879215
3-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 5402515
2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 2143746
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluorophenyl)methanimine
CID 6879393
4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol
CID 135895133
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 6900531
4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol
CID 135492291
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)methanimine
CID 6878328
(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)methanimine
CID 5410346

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine?
The IUPAC name of N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine (CID 1361808) is N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine?
The canonical SMILES for N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine is COc1cc(C=NN2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine?
The InChIKey is AGYJTCVCVZVNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-26-19-12-17(13-20(27-2)21(19)28-3)14-23-25-10-8-24(9-11-25)15-16-4-6-18(22)7-5-16/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine?
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine has a molecular weight of 403.91 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine is sourced from PubChem (CID 1361808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).