N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

C21H25N3O3 — CID 46515137

IUPACN-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESC#Cc1cccc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c1
InChIInChI=1S/C21H25N3O3/c1-5-15-7-6-8-16(9-15)22-17(25)12-24-18(26)21(23-19(24)27)11-14(2)10-20(3,4)13-21/h1,6-9,14H,10-13H2,2-4H3,(H,22,25)(H,23,27)
InChIKeyXFMTZULUHJEJBV-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.74
Rot. Bonds3

About N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 46515137) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
PubChem CID46515137
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESC#Cc1cccc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c1
InChIInChI=1S/C21H25N3O3/c1-5-15-7-6-8-16(9-15)22-17(25)12-24-18(26)21(23-19(24)27)11-14(2)10-20(3,4)13-21/h1,6-9,14H,10-13H2,2-4H3,(H,22,25)(H,23,27)
InChIKeyXFMTZULUHJEJBV-UHFFFAOYSA-N
XLogP2.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[[2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzamide
CID 55529339
N-[3-(piperidine-1-carbonyl)phenyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55892072
N-[3-(1H-pyrazol-5-yl)phenyl]-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 51940259
N-(4-methylphenyl)-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2486566
N-(4-acetamidophenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 18775895
N-(3,5-dimethylphenyl)-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7960983
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43008246
N-(3-chloro-4-methoxyphenyl)-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7934827
N-[4-(trifluoromethyl)phenyl]-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7962016
methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
CID 7741274
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41178438
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 46440230

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (CID 46515137) is N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is C#Cc1cccc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The InChIKey is XFMTZULUHJEJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-5-15-7-6-8-16(9-15)22-17(25)12-24-18(26)21(23-19(24)27)11-14(2)10-20(3,4)13-21/h1,6-9,14H,10-13H2,2-4H3,(H,22,25)(H,23,27).
What are the key properties of N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 367.45 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 46515137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).