2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone

C19H23N3O4 — CID 99606745

About 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone (PubChem CID 99606745) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
• PubChem CID: 99606745
• Molecular Formula: C19H23N3O4
• Molecular Weight: 357.41 g/mol
• Exact Mass: 357.17
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
• SMILES: Cn1ccnc1[C@@H](O)C1CCN(C(=O)c2cccc3c2OCCO3)CC1
• InChI: InChI=1S/C19H23N3O4/c1-21-10-7-20-18(21)16(23)13-5-8-22(9-6-13)19(24)14-3-2-4-15-17(14)26-12-11-25-15/h2-4,7,10,13,16,23H,5-6,8-9,11-12H2,1H3/t16-/m0/s1
• InChIKey: MKYVJKONUFAHBU-INIZCTEOSA-N
• XLogP: 1.78
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.41
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone (CID 99606745) is 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone is Cn1ccnc1[C@@H](O)C1CCN(C(=O)c2cccc3c2OCCO3)CC1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone?

The InChIKey is MKYVJKONUFAHBU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-21-10-7-20-18(21)16(23)13-5-8-22(9-6-13)19(24)14-3-2-4-15-17(14)26-12-11-25-15/h2-4,7,10,13,16,23H,5-6,8-9,11-12H2,1H3/t16-/m0/s1.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 357.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 99606745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).