N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide

C14H14N4O3 — CID 66067199

IUPACN-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide
SMILESCCC1C(=O)NC(=O)CN1C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H14N4O3/c1-2-11-13(20)17-12(19)8-18(11)14(21)16-10-5-3-9(7-15)4-6-10/h3-6,11H,2,8H2,1H3,(H,16,21)(H,17,19,20)
InChIKeyFVXRHRMZMNIXNW-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.83
Rot. Bonds2

About N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide

N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide (PubChem CID 66067199) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide
PubChem CID66067199
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC NameN-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide
SMILESCCC1C(=O)NC(=O)CN1C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H14N4O3/c1-2-11-13(20)17-12(19)8-18(11)14(21)16-10-5-3-9(7-15)4-6-10/h3-6,11H,2,8H2,1H3,(H,16,21)(H,17,19,20)
InChIKeyFVXRHRMZMNIXNW-UHFFFAOYSA-N
XLogP0.83
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile
CID 66067733
2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide
CID 116509235
2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 66069555
N-(4-fluorophenyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide
CID 66061213
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile
CID 66067037
N-[4-(aminomethyl)phenyl]-2-ethyl-3-oxopiperazine-1-carboxamide
CID 63604915
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66069349
(2R)-N-(4-cyanophenyl)-2-methylpiperazine-1-carboxamide
CID 82755656
4-(2,3-dimethylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66069304
3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid
CID 66067830
3-[(4-cyanophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780153
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide (CID 66067199) is N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide is CCC1C(=O)NC(=O)CN1C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide?
The InChIKey is FVXRHRMZMNIXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-2-11-13(20)17-12(19)8-18(11)14(21)16-10-5-3-9(7-15)4-6-10/h3-6,11H,2,8H2,1H3,(H,16,21)(H,17,19,20).
What are the key properties of N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide?
N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide has a molecular weight of 286.29 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 66067199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).