[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C21H27N3O5 — CID 35206540

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

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 35206540) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

• Compound Name: [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
• PubChem CID: 35206540
• Molecular Formula: C21H27N3O5
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.20
• IUPAC Name: [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
• SMILES: Cc1ccccc1CNC(=O)COC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O
• InChI: InChI=1S/C21H27N3O5/c1-15-8-4-5-9-16(15)12-22-17(25)14-29-18(26)13-24-19(27)21(23(2)20(24)28)10-6-3-7-11-21/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H,22,25)
• InChIKey: HDTNHOTWZIIGLK-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	1.75
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-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 35206540) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

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

The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is Cc1ccccc1CNC(=O)COC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O.

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

The InChIKey is HDTNHOTWZIIGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-15-8-4-5-9-16(15)12-22-17(25)14-29-18(26)13-24-19(27)21(23(2)20(24)28)10-6-3-7-11-21/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H,22,25).

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

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 401.46 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 35206540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).