3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one

C20H25N3O3 — CID 96571291

About 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 96571291) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
• PubChem CID: 96571291
• Molecular Formula: C20H25N3O3
• Molecular Weight: 355.44 g/mol
• Exact Mass: 355.19
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
• SMILES: Cc1nccn1C[C@@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C20H25N3O3/c1-15-21-8-10-22(15)12-17-3-2-9-23(13-17)20(24)7-5-16-4-6-18-19(11-16)26-14-25-18/h4,6,8,10-11,17H,2-3,5,7,9,12-14H2,1H3/t17-/m0/s1
• InChIKey: VTCJOTVDEQMKQV-KRWDZBQOSA-N
• XLogP: 2.79
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.44
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one (CID 96571291) is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one is Cc1nccn1C[C@@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one?

The InChIKey is VTCJOTVDEQMKQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15-21-8-10-22(15)12-17-3-2-9-23(13-17)20(24)7-5-16-4-6-18-19(11-16)26-14-25-18/h4,6,8,10-11,17H,2-3,5,7,9,12-14H2,1H3/t17-/m0/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one?

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 355.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 96571291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).