N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide

C12H16N4OSe — CID 62839530

IUPACN-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide
SMILESCCNC(C)CC(=O)Nc1cccc2n[se]nc12
InChIInChI=1S/C12H16N4OSe/c1-3-13-8(2)7-11(17)14-9-5-4-6-10-12(9)16-18-15-10/h4-6,8,13H,3,7H2,1-2H3,(H,14,17)
InChIKeyZSKJFCDFMHPZCJ-UHFFFAOYSA-N
MW311.25 g/mol
LogP1.01
Rot. Bonds5

About N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide

N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide (PubChem CID 62839530) has the molecular formula C12H16N4OSe and a molecular weight of 311.25 g/mol. Its IUPAC name is N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide
PubChem CID62839530
Molecular FormulaC12H16N4OSe
Molecular Weight311.25 g/mol
Exact Mass312.05
IUPAC NameN-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide
SMILESCCNC(C)CC(=O)Nc1cccc2n[se]nc12
InChIInChI=1S/C12H16N4OSe/c1-3-13-8(2)7-11(17)14-9-5-4-6-10-12(9)16-18-15-10/h4-6,8,13H,3,7H2,1-2H3,(H,14,17)
InChIKeyZSKJFCDFMHPZCJ-UHFFFAOYSA-N
XLogP1.01
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate
CID 60636239
N-(3-chloro-2-methylphenyl)-3-(ethylamino)butanamide
CID 60663281
N-[2-(2-amino-2-oxoethyl)phenyl]-3-(ethylamino)butanamide
CID 62837196
N-(2,1,3-benzoselenadiazol-4-yl)-2-(methylamino)propanamide
CID 62637659
N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide
CID 63307741
5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
CID 60662508
methyl 2-[3-(ethylamino)butanoylamino]benzoate
CID 62838261
methyl 3-[3-(ethylamino)butanoylamino]-2-methylbenzoate
CID 62838643
N-(2,1,3-benzoselenadiazol-4-yl)-2-(cyclopropylamino)acetamide
CID 60843224
N-(2,1,3-benzoselenadiazol-4-yl)-2-piperazin-1-ylacetamide
CID 54928472
3-(ethylamino)-N-(8-methylquinolin-5-yl)butanamide
CID 62837223
6-amino-N-(2,1,3-benzoselenadiazol-4-yl)-2-methylheptanamide
CID 65290319

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide?
The IUPAC name of N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide (CID 62839530) is N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide.
What is the SMILES notation for N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide?
The canonical SMILES for N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide is CCNC(C)CC(=O)Nc1cccc2n[se]nc12.
What is the InChIKey of N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide?
The InChIKey is ZSKJFCDFMHPZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OSe/c1-3-13-8(2)7-11(17)14-9-5-4-6-10-12(9)16-18-15-10/h4-6,8,13H,3,7H2,1-2H3,(H,14,17).
What are the key properties of N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide?
N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide has a molecular weight of 311.25 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide is sourced from PubChem (CID 62839530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).