[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C21H24N4O5 — CID 9064513

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCN1C(=O)N(CC(=O)OCC(=O)Nc2ccc(CC#N)cc2)C(=O)C12CCCCC2
InChIInChI=1S/C21H24N4O5/c1-24-20(29)25(19(28)21(24)10-3-2-4-11-21)13-18(27)30-14-17(26)23-16-7-5-15(6-8-16)9-12-22/h5-8H,2-4,9-11,13-14H2,1H3,(H,23,26)
InChIKeyKEMVHRCODHWQFV-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.83
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 9064513) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID9064513
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCN1C(=O)N(CC(=O)OCC(=O)Nc2ccc(CC#N)cc2)C(=O)C12CCCCC2
InChIInChI=1S/C21H24N4O5/c1-24-20(29)25(19(28)21(24)10-3-2-4-11-21)13-18(27)30-14-17(26)23-16-7-5-15(6-8-16)9-12-22/h5-8H,2-4,9-11,13-14H2,1H3,(H,23,26)
InChIKeyKEMVHRCODHWQFV-UHFFFAOYSA-N
XLogP1.83
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 31677823
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55367067
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 8914209
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46821394
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 35206540
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-phenylphenyl)acetamide
CID 7850067
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4793877
(4-tert-butylphenyl)methyl 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55367183
N-[4-(diethylamino)phenyl]-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 34947284
N-(3,4-difluorophenyl)-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7850253
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55744262
N-(3-fluoro-4-methylphenyl)-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 26685423

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 9064513) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CN1C(=O)N(CC(=O)OCC(=O)Nc2ccc(CC#N)cc2)C(=O)C12CCCCC2.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is KEMVHRCODHWQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-24-20(29)25(19(28)21(24)10-3-2-4-11-21)13-18(27)30-14-17(26)23-16-7-5-15(6-8-16)9-12-22/h5-8H,2-4,9-11,13-14H2,1H3,(H,23,26).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 412.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 9064513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).