N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone

C28H34N4O4 — CID 143990887

IUPACN-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone
SMILESC=C/N=C/N(C)c1ccc(C#CC2NC(=O)NC2=O)cc1.CC.CCc1ccc(OC)cc1C(C)=O
InChIInChI=1S/C15H14N4O2.C11H14O2.C2H6/c1-3-16-10-19(2)12-7-4-11(5-8-12)6-9-13-14(20)18-15(21)17-13;1-4-9-5-6-10(13-3)7-11(9)8(2)12;1-2/h3-5,7-8,10,13H,1H2,2H3,(H2,17,18,20,21);5-7H,4H2,1-3H3;1-2H3/b16-10+;;
InChIKeyVINILVRFETUNCK-CNSDMJOKSA-N
MW490.60 g/mol
LogP4.34
Rot. Bonds6

About N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone

N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone (PubChem CID 143990887) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone.

Molecular Properties

Compound NameN-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone
PubChem CID143990887
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC NameN-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone
SMILESC=C/N=C/N(C)c1ccc(C#CC2NC(=O)NC2=O)cc1.CC.CCc1ccc(OC)cc1C(C)=O
InChIInChI=1S/C15H14N4O2.C11H14O2.C2H6/c1-3-16-10-19(2)12-7-4-11(5-8-12)6-9-13-14(20)18-15(21)17-13;1-4-9-5-6-10(13-3)7-11(9)8(2)12;1-2/h3-5,7-8,10,13H,1H2,2H3,(H2,17,18,20,21);5-7H,4H2,1-3H3;1-2H3/b16-10+;;
InChIKeyVINILVRFETUNCK-CNSDMJOKSA-N
XLogP4.34
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetamide;5-methoxy-N,2-dimethylbenzamide
CID 143991342
ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane
CID 143991170
6-methoxy-2-methyl-3H-isoindol-1-one;methyl 2-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]acetate
CID 143991222
(5S)-5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990846
5-[2-[4-(2-hydroxyphenyl)phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143991283
5-[2-[4-(1-hydroxypropan-2-yl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 143991186
5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143991500
1-ethyl-4-methoxy-2-prop-1-en-2-ylbenzene
CID 70233927
ethane;(5S)-5-[(3E,5E)-3-ethenyl-5-[(1-methylpiperidin-4-yl)methylamino]hepta-3,5-dien-1-ynyl]-5-ethylimidazolidine-2,4-dione;1-(2-ethyl-5-methoxyphenyl)ethanone;methylphosphane
CID 143991266
(5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide
CID 143990861
5-[2-[4-[(E)-N-hydroxy-C-piperidin-1-ylcarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990604
4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990721

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone?
The IUPAC name of N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone (CID 143990887) is N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone.
What is the SMILES notation for N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone?
The canonical SMILES for N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone is C=C/N=C/N(C)c1ccc(C#CC2NC(=O)NC2=O)cc1.CC.CCc1ccc(OC)cc1C(C)=O.
What is the InChIKey of N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone?
The InChIKey is VINILVRFETUNCK-CNSDMJOKSA-N. The full InChI is InChI=1S/C15H14N4O2.C11H14O2.C2H6/c1-3-16-10-19(2)12-7-4-11(5-8-12)6-9-13-14(20)18-15(21)17-13;1-4-9-5-6-10(13-3)7-11(9)8(2)12;1-2/h3-5,7-8,10,13H,1H2,2H3,(H2,17,18,20,21);5-7H,4H2,1-3H3;1-2H3/b16-10+;;.
What are the key properties of N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone?
N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone has a molecular weight of 490.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N'-ethenyl-N-methylmethanimidamide;ethane;1-(2-ethyl-5-methoxyphenyl)ethanone is sourced from PubChem (CID 143990887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).