N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide

C26H34N2O5 — CID 143969654

About N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide

N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide (PubChem CID 143969654) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
• PubChem CID: 143969654
• Molecular Formula: C26H34N2O5
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.25
• IUPAC Name: N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
• SMILES: CC1CCCN(C[C@H](Cc2ccc3c(c2)OCCO3)NC(=O)CCOc2ccc(O)cc2)C1
• InChI: InChI=1S/C26H34N2O5/c1-19-3-2-11-28(17-19)18-21(15-20-4-9-24-25(16-20)33-14-13-32-24)27-26(30)10-12-31-23-7-5-22(29)6-8-23/h4-9,16,19,21,29H,2-3,10-15,17-18H2,1H3,(H,27,30)/t19?,21-/m0/s1
• InChIKey: SXRFDICGNOLJHV-QWAKEFERSA-N
• XLogP: 3.39
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide?

The IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide (CID 143969654) is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide.

What is the SMILES notation for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide?

The canonical SMILES for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide is CC1CCCN(C[C@H](Cc2ccc3c(c2)OCCO3)NC(=O)CCOc2ccc(O)cc2)C1.

What is the InChIKey of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide?

The InChIKey is SXRFDICGNOLJHV-QWAKEFERSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-19-3-2-11-28(17-19)18-21(15-20-4-9-24-25(16-20)33-14-13-32-24)27-26(30)10-12-31-23-7-5-22(29)6-8-23/h4-9,16,19,21,29H,2-3,10-15,17-18H2,1H3,(H,27,30)/t19?,21-/m0/s1.

What are the key properties of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide?

N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide has a molecular weight of 454.57 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide is sourced from PubChem (CID 143969654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).