N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide

C15H15N3O3 — CID 87018280

IUPACN-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide
SMILESCCN(CCC#N)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15N3O3/c1-2-17(9-5-8-16)13(19)10-18-14(20)11-6-3-4-7-12(11)15(18)21/h3-4,6-7H,2,5,9-10H2,1H3
InChIKeyHGXURIFSVLLJCY-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.04
Rot. Bonds5

About N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide

N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide (PubChem CID 87018280) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide
PubChem CID87018280
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC NameN-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide
SMILESCCN(CCC#N)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15N3O3/c1-2-17(9-5-8-16)13(19)10-18-14(20)11-6-3-4-7-12(11)15(18)21/h3-4,6-7H,2,5,9-10H2,1H3
InChIKeyHGXURIFSVLLJCY-UHFFFAOYSA-N
XLogP1.04
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-prop-2-enylacetamide
CID 84558909
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-phenylacetamide
CID 884073
3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-diethylurea
CID 19258990
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190371
N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide
CID 51106559
4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 108568408
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-ethylbenzamide
CID 102234851
2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile
CID 11148545
2-cyanoethyl(ethyl)carbamic acid
CID 18786016
N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide
CID 3271353
(2R)-N-(2-cyanoethyl)-N-ethyl-3-methyl-2-phenylbutanamide
CID 97329844
3-[(1,3-dioxoisoindol-2-yl)methyl]-1,1-dipropylurea
CID 19258991

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide (CID 87018280) is N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide is CCN(CCC#N)C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide?
The InChIKey is HGXURIFSVLLJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-17(9-5-8-16)13(19)10-18-14(20)11-6-3-4-7-12(11)15(18)21/h3-4,6-7H,2,5,9-10H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide?
N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide has a molecular weight of 285.30 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide is sourced from PubChem (CID 87018280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).