4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid

C20H25N3O5 — CID 119346035

IUPAC4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C20H25N3O5/c1-2-13-7-9-20(10-8-13)18(27)23(19(28)22-20)12-16(24)21-11-14-3-5-15(6-4-14)17(25)26/h3-6,13H,2,7-12H2,1H3,(H,21,24)(H,22,28)(H,25,26)
InChIKeyMNRDOMRRKZFHJY-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.89
Rot. Bonds6

About 4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid

4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 119346035) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid
PubChem CID119346035
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C20H25N3O5/c1-2-13-7-9-20(10-8-13)18(27)23(19(28)22-20)12-16(24)21-11-14-3-5-15(6-4-14)17(25)26/h3-6,13H,2,7-12H2,1H3,(H,21,24)(H,22,28)(H,25,26)
InChIKeyMNRDOMRRKZFHJY-UHFFFAOYSA-N
XLogP1.89
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2425457
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 55460877
N-(2-amino-2-methylpropyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 119627267
N-[2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]ethyl]-4-hydroxybenzamide
CID 55869488
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 40748938
N-[[4-(methoxymethyl)phenyl]methyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55614965
N-(2,6-dimethylphenyl)-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]acetamide
CID 55304263
3-(3,3-dimethyl-2-oxobutyl)-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7180920
3-[2-(4-bromophenyl)-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7264317
N-ethyl-1-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]cyclohexane-1-carboxamide
CID 55968177
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-pyridin-2-ylacetamide
CID 51266020
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2711629

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid (CID 119346035) is 4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid is CCC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc(C(=O)O)cc1)C2=O.
What is the InChIKey of 4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is MNRDOMRRKZFHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-2-13-7-9-20(10-8-13)18(27)23(19(28)22-20)12-16(24)21-11-14-3-5-15(6-4-14)17(25)26/h3-6,13H,2,7-12H2,1H3,(H,21,24)(H,22,28)(H,25,26).
What are the key properties of 4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119346035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).