2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline

C26H25N3 — CID 70291424

IUPAC2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline
SMILESC=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(c2ccccc2N)CC1
InChIInChI=1S/C26H25N3/c1-21(28-17-19-29(20-18-28)26-10-6-5-9-25(26)27)24-15-13-23(14-16-24)12-11-22-7-3-2-4-8-22/h2-10,13-16H,1,17-20,27H2
InChIKeyDGTKNSZPBIKWQU-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.46
Rot. Bonds3

About 2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline

2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline (PubChem CID 70291424) has the molecular formula C26H25N3 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline
PubChem CID70291424
Molecular FormulaC26H25N3
Molecular Weight379.51 g/mol
Exact Mass379.20
IUPAC Name2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline
SMILESC=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(c2ccccc2N)CC1
InChIInChI=1S/C26H25N3/c1-21(28-17-19-29(20-18-28)26-10-6-5-9-25(26)27)24-15-13-23(14-16-24)12-11-22-7-3-2-4-8-22/h2-10,13-16H,1,17-20,27H2
InChIKeyDGTKNSZPBIKWQU-UHFFFAOYSA-N
XLogP4.46
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminophenyl)piperazine-1-carboxylic acid
CID 68854737
2,6-dimethyl-4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]morpholine
CID 70290220
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
4-(2,3-diaminophenyl)piperazine-1-carboxylic acid
CID 141138614
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 75382325
2-[4-(2-bromophenyl)piperazin-1-yl]aniline
CID 117013639
methanamine;2-pyrrolidin-1-ylaniline
CID 143665772
[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38027713
[4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69035982
2-(4-tert-butylpiperazin-1-yl)aniline
CID 28800635
2-(4-chlorophenoxy)-N-[2-[4-(1-phenylethenyl)piperazin-1-yl]phenyl]acetamide;molecular hydrogen
CID 167599960
1-(1-phenylethenyl)-4-propan-2-ylpiperazine
CID 122606078

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline?
The IUPAC name of 2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline (CID 70291424) is 2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline.
What is the SMILES notation for 2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline?
The canonical SMILES for 2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline is C=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(c2ccccc2N)CC1.
What is the InChIKey of 2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline?
The InChIKey is DGTKNSZPBIKWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3/c1-21(28-17-19-29(20-18-28)26-10-6-5-9-25(26)27)24-15-13-23(14-16-24)12-11-22-7-3-2-4-8-22/h2-10,13-16H,1,17-20,27H2.
What are the key properties of 2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline?
2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline has a molecular weight of 379.51 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(2-phenylethynyl)phenyl]ethenyl]piperazin-1-yl]aniline is sourced from PubChem (CID 70291424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).