methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate

C22H27N3O2 — CID 5435001

IUPACmethyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-17-4-7-21(18(2)14-17)16-24-10-12-25(13-11-24)23-15-19-5-8-20(9-6-19)22(26)27-3/h4-9,14-15H,10-13,16H2,1-3H3/b23-15-
InChIKeySNXKIOJYGMAVFF-HAHDFKILSA-N
MW365.48 g/mol
LogP3.24
Rot. Bonds5

About methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate

methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate (PubChem CID 5435001) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate
PubChem CID5435001
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Namemethyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-17-4-7-21(18(2)14-17)16-24-10-12-25(13-11-24)23-15-19-5-8-20(9-6-19)22(26)27-3/h4-9,14-15H,10-13,16H2,1-3H3/b23-15-
InChIKeySNXKIOJYGMAVFF-HAHDFKILSA-N
XLogP3.24
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-ethoxyphenyl)methanimine
CID 1367450
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine
CID 879035
2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]-6-methoxyphenol
CID 1034070
(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]methanimine
CID 5347583
1-(2,5-dimethoxyphenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]methanimine
CID 1369069
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine
CID 879090
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 879250
(Z)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine
CID 5393057
2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 5074564
(E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6900705
methyl 4-[(Z)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoate
CID 5344505
5-(diethylamino)-2-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 135948699

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate (CID 5435001) is methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
The InChIKey is SNXKIOJYGMAVFF-HAHDFKILSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-17-4-7-21(18(2)14-17)16-24-10-12-25(13-11-24)23-15-19-5-8-20(9-6-19)22(26)27-3/h4-9,14-15H,10-13,16H2,1-3H3/b23-15-.
What are the key properties of methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate has a molecular weight of 365.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate is sourced from PubChem (CID 5435001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).