2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline

C26H29N3 — CID 139444795

IUPAC2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline
SMILESC=Cc1cc(Cc2ccc(N3CCNCC3)cc2)ccc1Nc1ccccc1C
InChIInChI=1S/C26H29N3/c1-3-23-19-22(10-13-26(23)28-25-7-5-4-6-20(25)2)18-21-8-11-24(12-9-21)29-16-14-27-15-17-29/h3-13,19,27-28H,1,14-18H2,2H3
InChIKeyAZWSZYBIHTVYGS-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.38
Rot. Bonds6

About 2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline

2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline (PubChem CID 139444795) has the molecular formula C26H29N3 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline
PubChem CID139444795
Molecular FormulaC26H29N3
Molecular Weight383.54 g/mol
Exact Mass383.24
IUPAC Name2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline
SMILESC=Cc1cc(Cc2ccc(N3CCNCC3)cc2)ccc1Nc1ccccc1C
InChIInChI=1S/C26H29N3/c1-3-23-19-22(10-13-26(23)28-25-7-5-4-6-20(25)2)18-21-8-11-24(12-9-21)29-16-14-27-15-17-29/h3-13,19,27-28H,1,14-18H2,2H3
InChIKeyAZWSZYBIHTVYGS-UHFFFAOYSA-N
XLogP5.38
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline?
The IUPAC name of 2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline (CID 139444795) is 2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline.
What is the SMILES notation for 2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline?
The canonical SMILES for 2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline is C=Cc1cc(Cc2ccc(N3CCNCC3)cc2)ccc1Nc1ccccc1C.
What is the InChIKey of 2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline?
The InChIKey is AZWSZYBIHTVYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3/c1-3-23-19-22(10-13-26(23)28-25-7-5-4-6-20(25)2)18-21-8-11-24(12-9-21)29-16-14-27-15-17-29/h3-13,19,27-28H,1,14-18H2,2H3.
What are the key properties of 2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline?
2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline has a molecular weight of 383.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-N-(2-methylphenyl)-4-[(4-piperazin-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 139444795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).