(E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine

C18H23N3S — CID 5347604

IUPAC(E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine
SMILESCc1ccc(CN2CCN(/N=C/c3ccc(C)s3)CC2)cc1
InChIInChI=1S/C18H23N3S/c1-15-3-6-17(7-4-15)14-20-9-11-21(12-10-20)19-13-18-8-5-16(2)22-18/h3-8,13H,9-12,14H2,1-2H3/b19-13+
InChIKeyDZKIWPFVEPUDEA-CPNJWEJPSA-N
MW313.47 g/mol
LogP3.52
Rot. Bonds4

About (E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine

(E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine (PubChem CID 5347604) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is (E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine
PubChem CID5347604
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name(E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine
SMILESCc1ccc(CN2CCN(/N=C/c3ccc(C)s3)CC2)cc1
InChIInChI=1S/C18H23N3S/c1-15-3-6-17(7-4-15)14-20-9-11-21(12-10-20)19-13-18-8-5-16(2)22-18/h3-8,13H,9-12,14H2,1-2H3/b19-13+
InChIKeyDZKIWPFVEPUDEA-CPNJWEJPSA-N
XLogP3.52
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine?
The IUPAC name of (E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine (CID 5347604) is (E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine.
What is the SMILES notation for (E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine?
The canonical SMILES for (E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine is Cc1ccc(CN2CCN(/N=C/c3ccc(C)s3)CC2)cc1.
What is the InChIKey of (E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine?
The InChIKey is DZKIWPFVEPUDEA-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H23N3S/c1-15-3-6-17(7-4-15)14-20-9-11-21(12-10-20)19-13-18-8-5-16(2)22-18/h3-8,13H,9-12,14H2,1-2H3/b19-13+.
What are the key properties of (E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine?
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine has a molecular weight of 313.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(5-methylthiophen-2-yl)methanimine is sourced from PubChem (CID 5347604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).