3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C22H29N3O4 — CID 171337760

IUPAC3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCOc1cccc(CN2CC(CN3C(=O)NC4(CCCCC4)C3=O)CC2=O)c1
InChIInChI=1S/C22H29N3O4/c1-2-29-18-8-6-7-16(11-18)13-24-14-17(12-19(24)26)15-25-20(27)22(23-21(25)28)9-4-3-5-10-22/h6-8,11,17H,2-5,9-10,12-15H2,1H3,(H,23,28)
InChIKeyUSZLFGFGXPPDBW-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.69
Rot. Bonds6

About 3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 171337760) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID171337760
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCOc1cccc(CN2CC(CN3C(=O)NC4(CCCCC4)C3=O)CC2=O)c1
InChIInChI=1S/C22H29N3O4/c1-2-29-18-8-6-7-16(11-18)13-24-14-17(12-19(24)26)15-25-20(27)22(23-21(25)28)9-4-3-5-10-22/h6-8,11,17H,2-5,9-10,12-15H2,1H3,(H,23,28)
InChIKeyUSZLFGFGXPPDBW-UHFFFAOYSA-N
XLogP2.69
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-5-(4-(cyclopentyloxy)phenyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 49864868
3-[2-(Dimethylamino)ethyl]-5-(4-ethoxyphenyl)-5-methyl-2,4-imidazolidinedione
CID 547159
2,4-Imidazolidinedione, 3,5-dimethyl-5-(4-(2-methylpropoxy)phenyl)-
CID 3077548
5,5-Dimethyl-3-{4-[3-(trifluoromethyl)phenoxy]butyl}-2,4-imidazolidinedione
CID 2215972
3-[(2-Ethoxyphenyl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2998882
3-[2-(4-Methoxyphenoxy)ethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 3000096
N-cyclohexyl-1-[(3-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 4108711
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 4795580
3-[(3-Fluoro-4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4875234
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-ethylacetamide
CID 8384828
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-methoxyphenyl)methyl]butanamide
CID 9262494
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 9534713

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 171337760) is 3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CCOc1cccc(CN2CC(CN3C(=O)NC4(CCCCC4)C3=O)CC2=O)c1.
What is the InChIKey of 3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is USZLFGFGXPPDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-2-29-18-8-6-7-16(11-18)13-24-14-17(12-19(24)26)15-25-20(27)22(23-21(25)28)9-4-3-5-10-22/h6-8,11,17H,2-5,9-10,12-15H2,1H3,(H,23,28).
What are the key properties of 3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 399.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 171337760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).