N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide

C29H32N2O3 — CID 118523555

About N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide

N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide (PubChem CID 118523555) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide
• PubChem CID: 118523555
• Molecular Formula: C29H32N2O3
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.24
• IUPAC Name: N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide
• SMILES: O=C(NCCC1CCN(C[C@H]2COc3ccccc3O2)CC1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C29H32N2O3/c32-29(25-12-10-24(11-13-25)23-6-2-1-3-7-23)30-17-14-22-15-18-31(19-16-22)20-26-21-33-27-8-4-5-9-28(27)34-26/h1-13,22,26H,14-21H2,(H,30,32)/t26-/m0/s1
• InChIKey: HMJCZZADJKENMW-SANMLTNESA-N
• XLogP: 5.03
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide?

The IUPAC name of N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide (CID 118523555) is N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide.

What is the SMILES notation for N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide?

The canonical SMILES for N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide is O=C(NCCC1CCN(C[C@H]2COc3ccccc3O2)CC1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide?

The InChIKey is HMJCZZADJKENMW-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N2O3/c32-29(25-12-10-24(11-13-25)23-6-2-1-3-7-23)30-17-14-22-15-18-31(19-16-22)20-26-21-33-27-8-4-5-9-28(27)34-26/h1-13,22,26H,14-21H2,(H,30,32)/t26-/m0/s1.

What are the key properties of N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide?

N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide has a molecular weight of 456.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide is sourced from PubChem (CID 118523555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).