[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C23H31N3O5 — CID 7629714

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7629714) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

• Compound Name: [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• PubChem CID: 7629714
• Molecular Formula: C23H31N3O5
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.23
• IUPAC Name: [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• SMILES: Cc1ccc(CN(C)C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c(C)c1
• InChI: InChI=1S/C23H31N3O5/c1-15-8-9-18(16(2)11-15)12-25(4)19(27)14-31-20(28)13-26-21(29)23(24-22(26)30)10-6-5-7-17(23)3/h8-9,11,17H,5-7,10,12-14H2,1-4H3,(H,24,30)/t17-,23-/m1/s1
• InChIKey: FJHHYLBFLZVLES-UZUQRXQVSA-N
• XLogP: 2.31
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7629714) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is Cc1ccc(CN(C)C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c(C)c1.

What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The InChIKey is FJHHYLBFLZVLES-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-15-8-9-18(16(2)11-15)12-25(4)19(27)14-31-20(28)13-26-21(29)23(24-22(26)30)10-6-5-7-17(23)3/h8-9,11,17H,5-7,10,12-14H2,1-4H3,(H,24,30)/t17-,23-/m1/s1.

What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 429.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7629714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).