1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone

C27H36N2O — CID 70203425

About 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone

1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone (PubChem CID 70203425) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone
• PubChem CID: 70203425
• Molecular Formula: C27H36N2O
• Molecular Weight: 404.60 g/mol
• Exact Mass: 404.28
• IUPAC Name: 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CCCc2ccc3c(c2)CCN(Cc2ccccc2)CC3)CC1
• InChI: InChI=1S/C27H36N2O/c1-22(30)29-18-12-23(13-19-29)8-5-9-24-10-11-26-14-16-28(17-15-27(26)20-24)21-25-6-3-2-4-7-25/h2-4,6-7,10-11,20,23H,5,8-9,12-19,21H2,1H3
• InChIKey: NQLKAOMBYKYWFA-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.60
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone (CID 70203425) is 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCCc2ccc3c(c2)CCN(Cc2ccccc2)CC3)CC1.

What is the InChIKey of 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone?

The InChIKey is NQLKAOMBYKYWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c1-22(30)29-18-12-23(13-19-29)8-5-9-24-10-11-26-14-16-28(17-15-27(26)20-24)21-25-6-3-2-4-7-25/h2-4,6-7,10-11,20,23H,5,8-9,12-19,21H2,1H3.

What are the key properties of 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone?

1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone has a molecular weight of 404.60 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 70203425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).