3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide

C17H19N3O2 — CID 167985492

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide
SMILESC#CCCC1(CCC(=O)NCC2COc3ccccc32)N=N1
InChIInChI=1S/C17H19N3O2/c1-2-3-9-17(19-20-17)10-8-16(21)18-11-13-12-22-15-7-5-4-6-14(13)15/h1,4-7,13H,3,8-12H2,(H,18,21)
InChIKeyAELABYPTGWMSMQ-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.63
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide (PubChem CID 167985492) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide
PubChem CID167985492
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide
SMILESC#CCCC1(CCC(=O)NCC2COc3ccccc32)N=N1
InChIInChI=1S/C17H19N3O2/c1-2-3-9-17(19-20-17)10-8-16(21)18-11-13-12-22-15-7-5-4-6-14(13)15/h1,4-7,13H,3,8-12H2,(H,18,21)
InChIKeyAELABYPTGWMSMQ-UHFFFAOYSA-N
XLogP2.63
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-phenoxybutanamide
CID 110751057
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-phenoxyacetamide
CID 110751750
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide
CID 166409429
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-methylbenzamide
CID 110751726
3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide
CID 146152908
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
CID 154786265
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-naphthalen-2-yloxyacetamide
CID 126853964
3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide
CID 166428985
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 167973790
1-[(4-chlorophenyl)methyl]-3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methyl]urea
CID 129350678

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide (CID 167985492) is 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide is C#CCCC1(CCC(=O)NCC2COc3ccccc32)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide?
The InChIKey is AELABYPTGWMSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-2-3-9-17(19-20-17)10-8-16(21)18-11-13-12-22-15-7-5-4-6-14(13)15/h1,4-7,13H,3,8-12H2,(H,18,21).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide has a molecular weight of 297.36 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide is sourced from PubChem (CID 167985492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).