N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide

C29H29N3O5 — CID 31192819

About N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 31192819) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 31192819
• Molecular Formula: C29H29N3O5
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.21
• IUPAC Name: N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccccc1
• InChI: InChI=1S/C29H29N3O5/c33-27(22-11-5-2-6-12-22)30-23(19-21-9-3-1-4-10-21)28(34)31-15-17-32(18-16-31)29(35)26-20-36-24-13-7-8-14-25(24)37-26/h1-14,23,26H,15-20H2,(H,30,33)/t23-,26+/m0/s1
• InChIKey: DGAHAFOKIVJQGO-JYFHCDHNSA-N
• XLogP: 2.54
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 31192819) is N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is DGAHAFOKIVJQGO-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H29N3O5/c33-27(22-11-5-2-6-12-22)30-23(19-21-9-3-1-4-10-21)28(34)31-15-17-32(18-16-31)29(35)26-20-36-24-13-7-8-14-25(24)37-26/h1-14,23,26H,15-20H2,(H,30,33)/t23-,26+/m0/s1.

What are the key properties of N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 499.57 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 31192819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).