3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide

C21H25N5O3 — CID 166423134

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2ccc(CN3C(=O)NC(C)(C)C3=O)cc2)N=N1
InChIInChI=1S/C21H25N5O3/c1-4-5-11-21(24-25-21)12-10-17(27)22-13-15-6-8-16(9-7-15)14-26-18(28)20(2,3)23-19(26)29/h1,6-9H,5,10-14H2,2-3H3,(H,22,27)(H,23,29)
InChIKeySTYPCLFYAVTFBX-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.49
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide (PubChem CID 166423134) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
PubChem CID166423134
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2ccc(CN3C(=O)NC(C)(C)C3=O)cc2)N=N1
InChIInChI=1S/C21H25N5O3/c1-4-5-11-21(24-25-21)12-10-17(27)22-13-15-6-8-16(9-7-15)14-26-18(28)20(2,3)23-19(26)29/h1,6-9H,5,10-14H2,2-3H3,(H,22,27)(H,23,29)
InChIKeySTYPCLFYAVTFBX-UHFFFAOYSA-N
XLogP2.49
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide
CID 166409520
N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]-6-oxo-6-phenylhexanamide
CID 47056810
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 167807779
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide
CID 146152886
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
CID 167900824
3-[(4-aminophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 5200341
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 167901543
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide
CID 154773455
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46814950
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide (CID 166423134) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide is C#CCCC1(CCC(=O)NCc2ccc(CN3C(=O)NC(C)(C)C3=O)cc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide?
The InChIKey is STYPCLFYAVTFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-5-11-21(24-25-21)12-10-17(27)22-13-15-6-8-16(9-7-15)14-26-18(28)20(2,3)23-19(26)29/h1,6-9H,5,10-14H2,2-3H3,(H,22,27)(H,23,29).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide has a molecular weight of 395.46 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 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-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 166423134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).