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

C19H21N5O3 — CID 166409520

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cccc(C3(C)NC(=O)NC3=O)c2)N=N1
InChIInChI=1S/C19H21N5O3/c1-3-4-9-19(23-24-19)10-8-15(25)20-12-13-6-5-7-14(11-13)18(2)16(26)21-17(27)22-18/h1,5-7,11H,4,8-10,12H2,2H3,(H,20,25)(H2,21,22,26,27)
InChIKeyNBBGBQHDCXPVCR-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.71
Rot. Bonds8

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

3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide (PubChem CID 166409520) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide
PubChem CID166409520
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cccc(C3(C)NC(=O)NC3=O)c2)N=N1
InChIInChI=1S/C19H21N5O3/c1-3-4-9-19(23-24-19)10-8-15(25)20-12-13-6-5-7-14(11-13)18(2)16(26)21-17(27)22-18/h1,5-7,11H,4,8-10,12H2,2H3,(H,20,25)(H2,21,22,26,27)
InChIKeyNBBGBQHDCXPVCR-UHFFFAOYSA-N
XLogP1.71
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.71
H-Bond Donors ≤ 53
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-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 166423134
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide
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3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
acetic acid;5-[3-(aminomethyl)phenyl]-5-methylimidazolidine-2,4-dione
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methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide
CID 146152886
N-benzyl-3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanamide
CID 110677217
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
CID 167900824
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 167807779
5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide
CID 154872827
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
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3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide (CID 166409520) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide is C#CCCC1(CCC(=O)NCc2cccc(C3(C)NC(=O)NC3=O)c2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide?
The InChIKey is NBBGBQHDCXPVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-3-4-9-19(23-24-19)10-8-15(25)20-12-13-6-5-7-14(11-13)18(2)16(26)21-17(27)22-18/h1,5-7,11H,4,8-10,12H2,2H3,(H,20,25)(H2,21,22,26,27).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide has a molecular weight of 367.41 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 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-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 166409520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).