1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione

C22H29N3O4 — CID 138621440

About 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione

1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione (PubChem CID 138621440) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
• PubChem CID: 138621440
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
• SMILES: O=C1CN(C2CCCC2)C(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
• InChI: InChI=1S/C22H29N3O4/c26-21-14-24(16-6-1-2-7-16)22(27)25(21)17-8-5-11-23(12-17)13-18-15-28-19-9-3-4-10-20(19)29-18/h3-4,9-10,16-18H,1-2,5-8,11-15H2/t17-,18-/m0/s1
• InChIKey: GZSJAYUEBHXBNF-ROUUACIJSA-N
• XLogP: 2.50
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
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 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione?

The IUPAC name of 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione (CID 138621440) is 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione?

The canonical SMILES for 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione is O=C1CN(C2CCCC2)C(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.

What is the InChIKey of 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione?

The InChIKey is GZSJAYUEBHXBNF-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29N3O4/c26-21-14-24(16-6-1-2-7-16)22(27)25(21)17-8-5-11-23(12-17)13-18-15-28-19-9-3-4-10-20(19)29-18/h3-4,9-10,16-18H,1-2,5-8,11-15H2/t17-,18-/m0/s1.

What are the key properties of 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione?

1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione has a molecular weight of 399.49 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 138621440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).