N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine

C21H31N5Se — CID 24866294

IUPACN-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine
SMILESCCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nn[se]c2C1
InChIInChI=1S/C21H31N5Se/c1-2-10-25(19-8-9-20-21(17-19)27-23-22-20)14-11-24-12-15-26(16-13-24)18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3
InChIKeyPFIKDGAKWFWZIM-UHFFFAOYSA-N
MW432.47 g/mol
LogP1.93
Rot. Bonds7

About N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine

N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine (PubChem CID 24866294) has the molecular formula C21H31N5Se and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine.

Molecular Properties

Compound NameN-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine
PubChem CID24866294
Molecular FormulaC21H31N5Se
Molecular Weight432.47 g/mol
Exact Mass433.17
IUPAC NameN-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine
SMILESCCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nn[se]c2C1
InChIInChI=1S/C21H31N5Se/c1-2-10-25(19-8-9-20-21(17-19)27-23-22-20)14-11-24-12-15-26(16-13-24)18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3
InChIKeyPFIKDGAKWFWZIM-UHFFFAOYSA-N
XLogP1.93
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine?
The IUPAC name of N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine (CID 24866294) is N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine.
What is the SMILES notation for N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine?
The canonical SMILES for N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine is CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nn[se]c2C1.
What is the InChIKey of N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine?
The InChIKey is PFIKDGAKWFWZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5Se/c1-2-10-25(19-8-9-20-21(17-19)27-23-22-20)14-11-24-12-15-26(16-13-24)18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3.
What are the key properties of N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine?
N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine has a molecular weight of 432.47 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-6-amine is sourced from PubChem (CID 24866294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).