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

C21H27N3O4 — CID 138621401

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

1-(cyclopropylmethyl)-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione (PubChem CID 138621401) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
• PubChem CID: 138621401
• Molecular Formula: C21H27N3O4
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.20
• IUPAC Name: 1-(cyclopropylmethyl)-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
• SMILES: O=C1CN(CC2CC2)C(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
• InChI: InChI=1S/C21H27N3O4/c25-20-13-23(10-15-7-8-15)21(26)24(20)16-4-3-9-22(11-16)12-17-14-27-18-5-1-2-6-19(18)28-17/h1-2,5-6,15-17H,3-4,7-14H2/t16-,17-/m0/s1
• InChIKey: XFOORLKXMJXQEX-IRXDYDNUSA-N
• XLogP: 1.97
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	1.97
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione (CID 138621401) is 1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione is O=C1CN(CC2CC2)C(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.

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

The InChIKey is XFOORLKXMJXQEX-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27N3O4/c25-20-13-23(10-15-7-8-15)21(26)24(20)16-4-3-9-22(11-16)12-17-14-27-18-5-1-2-6-19(18)28-17/h1-2,5-6,15-17H,3-4,7-14H2/t16-,17-/m0/s1.

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

1-(cyclopropylmethyl)-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 385.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-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 138621401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).