N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide

C17H16N4O4 — CID 167921988

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide
SMILESC#CCCC1(CCNC(=O)CON2C(=O)c3ccccc3C2=O)N=N1
InChIInChI=1S/C17H16N4O4/c1-2-3-8-17(19-20-17)9-10-18-14(22)11-25-21-15(23)12-6-4-5-7-13(12)16(21)24/h1,4-7H,3,8-11H2,(H,18,22)
InChIKeyVFAWBGZKNUOXSB-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.30
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide (PubChem CID 167921988) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide
PubChem CID167921988
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide
SMILESC#CCCC1(CCNC(=O)CON2C(=O)c3ccccc3C2=O)N=N1
InChIInChI=1S/C17H16N4O4/c1-2-3-8-17(19-20-17)9-10-18-14(22)11-25-21-15(23)12-6-4-5-7-13(12)16(21)24/h1,4-7H,3,8-11H2,(H,18,22)
InChIKeyVFAWBGZKNUOXSB-UHFFFAOYSA-N
XLogP1.30
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide (CID 167921988) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide is C#CCCC1(CCNC(=O)CON2C(=O)c3ccccc3C2=O)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide?
The InChIKey is VFAWBGZKNUOXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-2-3-8-17(19-20-17)9-10-18-14(22)11-25-21-15(23)12-6-4-5-7-13(12)16(21)24/h1,4-7H,3,8-11H2,(H,18,22).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide has a molecular weight of 340.34 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide is sourced from PubChem (CID 167921988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).