N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine

C19H25N3S — CID 879250

IUPACN-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine
SMILESCc1ccc(CN2CCN(N=Cc3sccc3C)CC2)c(C)c1
InChIInChI=1S/C19H25N3S/c1-15-4-5-18(17(3)12-15)14-21-7-9-22(10-8-21)20-13-19-16(2)6-11-23-19/h4-6,11-13H,7-10,14H2,1-3H3
InChIKeyYERKOSLZJSQSEU-UHFFFAOYSA-N
MW327.50 g/mol
LogP3.83
Rot. Bonds4

About N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine

N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine (PubChem CID 879250) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine
PubChem CID879250
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC NameN-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine
SMILESCc1ccc(CN2CCN(N=Cc3sccc3C)CC2)c(C)c1
InChIInChI=1S/C19H25N3S/c1-15-4-5-18(17(3)12-15)14-21-7-9-22(10-8-21)20-13-19-16(2)6-11-23-19/h4-6,11-13H,7-10,14H2,1-3H3
InChIKeyYERKOSLZJSQSEU-UHFFFAOYSA-N
XLogP3.83
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.83
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 N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
The IUPAC name of N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine (CID 879250) is N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine.
What is the SMILES notation for N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
The canonical SMILES for N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine is Cc1ccc(CN2CCN(N=Cc3sccc3C)CC2)c(C)c1.
What is the InChIKey of N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
The InChIKey is YERKOSLZJSQSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-15-4-5-18(17(3)12-15)14-21-7-9-22(10-8-21)20-13-19-16(2)6-11-23-19/h4-6,11-13H,7-10,14H2,1-3H3.
What are the key properties of N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine has a molecular weight of 327.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine is sourced from PubChem (CID 879250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).