(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine

C19H24N3+ — CID 6879368

IUPAC(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
SMILESCc1ccc(C[NH+]2CCN(/N=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3/c1-17-7-9-19(10-8-17)16-21-11-13-22(14-12-21)20-15-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1/b20-15+
InChIKeyIYLYIQZUZPGQNN-HMMYKYKNSA-O
MW294.42 g/mol
LogP1.73
Rot. Bonds4

About (E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine

(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine (PubChem CID 6879368) has the molecular formula C19H24N3+ and a molecular weight of 294.42 g/mol. Its IUPAC name is (E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine.

Molecular Properties

Compound Name(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
PubChem CID6879368
Molecular FormulaC19H24N3+
Molecular Weight294.42 g/mol
Exact Mass294.20
IUPAC Name(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
SMILESCc1ccc(C[NH+]2CCN(/N=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3/c1-17-7-9-19(10-8-17)16-21-11-13-22(14-12-21)20-15-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1/b20-15+
InChIKeyIYLYIQZUZPGQNN-HMMYKYKNSA-O
XLogP1.73
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine?
The IUPAC name of (E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine (CID 6879368) is (E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine.
What is the SMILES notation for (E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine?
The canonical SMILES for (E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine is Cc1ccc(C[NH+]2CCN(/N=C/c3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine?
The InChIKey is IYLYIQZUZPGQNN-HMMYKYKNSA-O. The full InChI is InChI=1S/C19H23N3/c1-17-7-9-19(10-8-17)16-21-11-13-22(14-12-21)20-15-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1/b20-15+.
What are the key properties of (E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine?
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine has a molecular weight of 294.42 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine is sourced from PubChem (CID 6879368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).