N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine

C13H18N4Se — CID 62658263

IUPACN-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCN1CCCCC1CNc1cccc2n[se]nc12
InChIInChI=1S/C13H18N4Se/c1-17-8-3-2-5-10(17)9-14-11-6-4-7-12-13(11)16-18-15-12/h4,6-7,10,14H,2-3,5,8-9H2,1H3
InChIKeyZDBRCSJTSHHFMX-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.58
Rot. Bonds3

About N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine

N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 62658263) has the molecular formula C13H18N4Se and a molecular weight of 309.27 g/mol. Its IUPAC name is N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID62658263
Molecular FormulaC13H18N4Se
Molecular Weight309.27 g/mol
Exact Mass310.07
IUPAC NameN-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCN1CCCCC1CNc1cccc2n[se]nc12
InChIInChI=1S/C13H18N4Se/c1-17-8-3-2-5-10(17)9-14-11-6-4-7-12-13(11)16-18-15-12/h4,6-7,10,14H,2-3,5,8-9H2,1H3
InChIKeyZDBRCSJTSHHFMX-UHFFFAOYSA-N
XLogP1.58
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine (CID 62658263) is N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine is CN1CCCCC1CNc1cccc2n[se]nc12.
What is the InChIKey of N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is ZDBRCSJTSHHFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4Se/c1-17-8-3-2-5-10(17)9-14-11-6-4-7-12-13(11)16-18-15-12/h4,6-7,10,14H,2-3,5,8-9H2,1H3.
What are the key properties of N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 309.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 62658263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).