(5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

C28H35N3O5 — CID 42238682

About (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

(5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione (PubChem CID 42238682) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• PubChem CID: 42238682
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• SMILES: CCOc1ccc(CN2CCC([C@@]3(CC)NC(=O)N(C[C@@H]4COc5ccccc5O4)C3=O)CC2)cc1
• InChI: InChI=1S/C28H35N3O5/c1-3-28(21-13-15-30(16-14-21)17-20-9-11-22(12-10-20)34-4-2)26(32)31(27(33)29-28)18-23-19-35-24-7-5-6-8-25(24)36-23/h5-12,21,23H,3-4,13-19H2,1-2H3,(H,29,33)/t23-,28-/m1/s1
• InChIKey: SPJYUJCZMHXXGD-QDPGVEIFSA-N
• XLogP: 3.84
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

The IUPAC name of (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione (CID 42238682) is (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione.

What is the SMILES notation for (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

The canonical SMILES for (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione is CCOc1ccc(CN2CCC([C@@]3(CC)NC(=O)N(C[C@@H]4COc5ccccc5O4)C3=O)CC2)cc1.

What is the InChIKey of (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

The InChIKey is SPJYUJCZMHXXGD-QDPGVEIFSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-3-28(21-13-15-30(16-14-21)17-20-9-11-22(12-10-20)34-4-2)26(32)31(27(33)29-28)18-23-19-35-24-7-5-6-8-25(24)36-23/h5-12,21,23H,3-4,13-19H2,1-2H3,(H,29,33)/t23-,28-/m1/s1.

What are the key properties of (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

(5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione has a molecular weight of 493.60 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 42238682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).