N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide

C19H20N4O3 — CID 167842755

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide
SMILESC#CCCC1(CCNC(=O)C(c2ccccc2)N2C(=O)CCC2=O)N=N1
InChIInChI=1S/C19H20N4O3/c1-2-3-11-19(21-22-19)12-13-20-18(26)17(14-7-5-4-6-8-14)23-15(24)9-10-16(23)25/h1,4-8,17H,3,9-13H2,(H,20,26)
InChIKeyGLPZYRGQLWCPHB-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.96
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide (PubChem CID 167842755) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide
PubChem CID167842755
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide
SMILESC#CCCC1(CCNC(=O)C(c2ccccc2)N2C(=O)CCC2=O)N=N1
InChIInChI=1S/C19H20N4O3/c1-2-3-11-19(21-22-19)12-13-20-18(26)17(14-7-5-4-6-8-14)23-15(24)9-10-16(23)25/h1,4-8,17H,3,9-13H2,(H,20,26)
InChIKeyGLPZYRGQLWCPHB-UHFFFAOYSA-N
XLogP1.96
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-diphenylpropanamide
CID 170459500
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide
CID 167921988
N-but-3-ynyl-2,2-diphenylacetamide
CID 90537904
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
CID 166416429
1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 167828326
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 166416650
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 167871747
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 166409983
1-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 166416499
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-fluoro-2-pyridinyl)propanamide
CID 167941512

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide (CID 167842755) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide is C#CCCC1(CCNC(=O)C(c2ccccc2)N2C(=O)CCC2=O)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide?
The InChIKey is GLPZYRGQLWCPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-2-3-11-19(21-22-19)12-13-20-18(26)17(14-7-5-4-6-8-14)23-15(24)9-10-16(23)25/h1,4-8,17H,3,9-13H2,(H,20,26).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide has a molecular weight of 352.39 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide is sourced from PubChem (CID 167842755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).