3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide

C17H19N3O3 — CID 166409429

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccccc2OC2COC2)N=N1
InChIInChI=1S/C17H19N3O3/c1-2-3-9-17(19-20-17)10-8-16(21)18-14-6-4-5-7-15(14)23-13-11-22-12-13/h1,4-7,13H,3,8-12H2,(H,18,21)
InChIKeyFDNRWKASLPFRMW-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.76
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide (PubChem CID 166409429) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide
PubChem CID166409429
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccccc2OC2COC2)N=N1
InChIInChI=1S/C17H19N3O3/c1-2-3-9-17(19-20-17)10-8-16(21)18-14-6-4-5-7-15(14)23-13-11-22-12-13/h1,4-7,13H,3,8-12H2,(H,18,21)
InChIKeyFDNRWKASLPFRMW-UHFFFAOYSA-N
XLogP2.76
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696
N-(2-methoxyphenyl)pent-4-ynamide
CID 82363143
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
CID 166417896
methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate
CID 166423261
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 166417753
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide
CID 166418099
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid
CID 167901371
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide
CID 167985049
methyl 7-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-(methoxymethyl)indazole-3-carboxylate
CID 166423387
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 154877186
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793
2-chloro-N-[2-(oxan-4-yloxy)phenyl]acetamide
CID 166430534

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide (CID 166409429) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide is C#CCCC1(CCC(=O)Nc2ccccc2OC2COC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide?
The InChIKey is FDNRWKASLPFRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-3-9-17(19-20-17)10-8-16(21)18-14-6-4-5-7-15(14)23-13-11-22-12-13/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-(oxetan-3-yloxy)phenyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide has a molecular weight of 313.36 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide is sourced from PubChem (CID 166409429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).