2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide

C25H34N4O4 — CID 55354921

IUPAC2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1
InChIInChI=1S/C25H34N4O4/c1-5-33-20-9-7-19(8-10-20)28(16-6-15-26)21(30)17-29-22(31)25(27-23(29)32)13-11-18(12-14-25)24(2,3)4/h7-10,18H,5-6,11-14,16-17H2,1-4H3,(H,27,32)
InChIKeyNXWNRQORJQTVKY-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.86
Rot. Bonds7

About 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide

2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide (PubChem CID 55354921) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide
PubChem CID55354921
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1
InChIInChI=1S/C25H34N4O4/c1-5-33-20-9-7-19(8-10-20)28(16-6-15-26)21(30)17-29-22(31)25(27-23(29)32)13-11-18(12-14-25)24(2,3)4/h7-10,18H,5-6,11-14,16-17H2,1-4H3,(H,27,32)
InChIKeyNXWNRQORJQTVKY-UHFFFAOYSA-N
XLogP3.86
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
N-(4-ethoxyphenyl)-2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 42987168
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7170093
2-[4,4-bis(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 38858074
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide
CID 166284624
N-(2-cyanoethyl)-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-phenylacetamide
CID 46642421
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 52621407
N-benzyl-2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-cyclopropylacetamide
CID 34457472
N-(2-cyanoethyl)-2-[cyclopentyl(propan-2-yl)amino]-N-(4-ethoxyphenyl)acetamide
CID 56569940
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 24565043

Frequently Asked Questions

What is the IUPAC name of 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide (CID 55354921) is 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(N(CCC#N)C(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1.
What is the InChIKey of 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide?
The InChIKey is NXWNRQORJQTVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-5-33-20-9-7-19(8-10-20)28(16-6-15-26)21(30)17-29-22(31)25(27-23(29)32)13-11-18(12-14-25)24(2,3)4/h7-10,18H,5-6,11-14,16-17H2,1-4H3,(H,27,32).
What are the key properties of 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide?
2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide has a molecular weight of 454.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 55354921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).