1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone

C19H31N3O3 — CID 29025523

About 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone

1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone (PubChem CID 29025523) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 29025523
• Molecular Formula: C19H31N3O3
• Molecular Weight: 349.48 g/mol
• Exact Mass: 349.24
• IUPAC Name: 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(N2CCN(Cc3ccc(C)o3)[C@@H](CCO)C2)CC1
• InChI: InChI=1S/C19H31N3O3/c1-15-3-4-19(25-15)14-22-11-10-21(13-18(22)7-12-23)17-5-8-20(9-6-17)16(2)24/h3-4,17-18,23H,5-14H2,1-2H3/t18-/m0/s1
• InChIKey: PAPSQIINHOPTFN-SFHVURJKSA-N
• XLogP: 1.47
• TPSA: 60.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.48
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone (CID 29025523) is 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2CCN(Cc3ccc(C)o3)[C@@H](CCO)C2)CC1.

What is the InChIKey of 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone?

The InChIKey is PAPSQIINHOPTFN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-15-3-4-19(25-15)14-22-11-10-21(13-18(22)7-12-23)17-5-8-20(9-6-17)16(2)24/h3-4,17-18,23H,5-14H2,1-2H3/t18-/m0/s1.

What are the key properties of 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone?

1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 349.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 29025523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).