(E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine

C17H21N3S — CID 5342844

IUPAC(E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine
SMILESCc1ccsc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H21N3S/c1-15-7-12-21-17(15)13-18-20-10-8-19(9-11-20)14-16-5-3-2-4-6-16/h2-7,12-13H,8-11,14H2,1H3/b18-13+
InChIKeyOOCGTGSMQPXZCW-QGOAFFKASA-N
MW299.44 g/mol
LogP3.21
Rot. Bonds4

About (E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine

(E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine (PubChem CID 5342844) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is (E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine
PubChem CID5342844
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name(E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine
SMILESCc1ccsc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H21N3S/c1-15-7-12-21-17(15)13-18-20-10-8-19(9-11-20)14-16-5-3-2-4-6-16/h2-7,12-13H,8-11,14H2,1H3/b18-13+
InChIKeyOOCGTGSMQPXZCW-QGOAFFKASA-N
XLogP3.21
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.21
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-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine?
The IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine (CID 5342844) is (E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine.
What is the SMILES notation for (E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine?
The canonical SMILES for (E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine is Cc1ccsc1/C=N/N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine?
The InChIKey is OOCGTGSMQPXZCW-QGOAFFKASA-N. The full InChI is InChI=1S/C17H21N3S/c1-15-7-12-21-17(15)13-18-20-10-8-19(9-11-20)14-16-5-3-2-4-6-16/h2-7,12-13H,8-11,14H2,1H3/b18-13+.
What are the key properties of (E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine?
(E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine has a molecular weight of 299.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzylpiperazin-1-yl)-1-(3-methylthiophen-2-yl)methanimine is sourced from PubChem (CID 5342844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).