N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide

C25H29N3O5 — CID 40987505

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide (PubChem CID 40987505) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide
• PubChem CID: 40987505
• Molecular Formula: C25H29N3O5
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.21
• IUPAC Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide
• SMILES: CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1
• InChI: InChI=1S/C25H29N3O5/c1-15(2)17-5-8-19(9-6-17)25(4)23(30)28(24(31)27-25)14-22(29)26-16(3)18-7-10-20-21(13-18)33-12-11-32-20/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,26,29)(H,27,31)/t16-,25-/m0/s1
• InChIKey: OFTBXMVDYLXZLP-LMKMVOKYSA-N
• XLogP: 3.23
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
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 N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide (CID 40987505) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide is CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1.

What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide?

The InChIKey is OFTBXMVDYLXZLP-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-15(2)17-5-8-19(9-6-17)25(4)23(30)28(24(31)27-25)14-22(29)26-16(3)18-7-10-20-21(13-18)33-12-11-32-20/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,26,29)(H,27,31)/t16-,25-/m0/s1.

What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide?

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide has a molecular weight of 451.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide is sourced from PubChem (CID 40987505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).