[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C25H32N4O6 — CID 55311775

IUPAC[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)cc1
InChIInChI=1S/C25H32N4O6/c1-3-18-10-12-25(13-11-18)23(32)29(24(33)27-25)16-22(31)35-17-21(30)28(15-5-14-26)19-6-8-20(9-7-19)34-4-2/h6-9,18H,3-5,10-13,15-17H2,1-2H3,(H,27,33)
InChIKeyLSIQEMBOTIDTIS-UHFFFAOYSA-N
MW484.55 g/mol
LogP2.77
Rot. Bonds10

About [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 55311775) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID55311775
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)cc1
InChIInChI=1S/C25H32N4O6/c1-3-18-10-12-25(13-11-18)23(32)29(24(33)27-25)16-22(31)35-17-21(30)28(15-5-14-26)19-6-8-20(9-7-19)34-4-2/h6-9,18H,3-5,10-13,15-17H2,1-2H3,(H,27,33)
InChIKeyLSIQEMBOTIDTIS-UHFFFAOYSA-N
XLogP2.77
TPSA129.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide
CID 55354921
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 16555744
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 78851600
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821480
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55311715
[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55401368
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822113
2-(4-ethoxyphenoxy)-N'-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]propanehydrazide
CID 55344117
N,N-diethyl-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7180872
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 40633110
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55311750
[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 92784210

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 55311775) is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CCOc1ccc(N(CCC#N)C(=O)COC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is LSIQEMBOTIDTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-3-18-10-12-25(13-11-18)23(32)29(24(33)27-25)16-22(31)35-17-21(30)28(15-5-14-26)19-6-8-20(9-7-19)34-4-2/h6-9,18H,3-5,10-13,15-17H2,1-2H3,(H,27,33).
What are the key properties of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 484.55 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 55311775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).