N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide

C26H31N3O4 — CID 108762791

IUPACN-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide
SMILESCc1oc(NC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2=O)c(C#N)c1C
InChIInChI=1S/C26H31N3O4/c1-18-19(2)33-24(22(18)17-27)28-23(30)15-9-7-5-3-4-6-8-12-16-29-25(31)20-13-10-11-14-21(20)26(29)32/h10-11,13-14H,3-9,12,15-16H2,1-2H3,(H,28,30)
InChIKeyIIKZBXKVKGMBTC-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.51
Rot. Bonds12

About N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide

N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide (PubChem CID 108762791) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide
PubChem CID108762791
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide
SMILESCc1oc(NC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2=O)c(C#N)c1C
InChIInChI=1S/C26H31N3O4/c1-18-19(2)33-24(22(18)17-27)28-23(30)15-9-7-5-3-4-6-8-12-16-29-25(31)20-13-10-11-14-21(20)26(29)32/h10-11,13-14H,3-9,12,15-16H2,1-2H3,(H,28,30)
InChIKeyIIKZBXKVKGMBTC-UHFFFAOYSA-N
XLogP5.51
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-4,5-dimethylfuran-2-yl)-3-(4-methyl-2-oxoquinolin-1-yl)propanamide
CID 39764289
2-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide
CID 9458920
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-naphthalen-1-ylacetamide
CID 108740257
2-(benzhydrylamino)-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide
CID 42126507
N-(2,5-dimethylphenyl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 3354455
6-(1,3-dioxoisoindol-2-yl)-N-(1-methylpyrazol-3-yl)hexanamide
CID 19405045
2-[[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43465994
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
CID 108762781
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-naphthalen-1-ylsulfanylacetamide
CID 9458317
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 18135579
6-(1,3-dioxoisoindol-2-yl)-N-pyridin-2-ylhexanamide
CID 565136
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide?
The IUPAC name of N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide (CID 108762791) is N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide is Cc1oc(NC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2=O)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide?
The InChIKey is IIKZBXKVKGMBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-19(2)33-24(22(18)17-27)28-23(30)15-9-7-5-3-4-6-8-12-16-29-25(31)20-13-10-11-14-21(20)26(29)32/h10-11,13-14H,3-9,12,15-16H2,1-2H3,(H,28,30).
What are the key properties of N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide?
N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide has a molecular weight of 449.55 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylfuran-2-yl)-11-(1,3-dioxoisoindol-2-yl)undecanamide is sourced from PubChem (CID 108762791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).