1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol

C29H34N2O — CID 20657928

About 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol

1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol (PubChem CID 20657928) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol
• PubChem CID: 20657928
• Molecular Formula: C29H34N2O
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.27
• IUPAC Name: 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol
• SMILES: Cc1ccc(C2(O)CCN(CCCN3c4ccccc4CCc4ccccc43)CC2)cc1
• InChI: InChI=1S/C29H34N2O/c1-23-11-15-26(16-12-23)29(32)17-21-30(22-18-29)19-6-20-31-27-9-4-2-7-24(27)13-14-25-8-3-5-10-28(25)31/h2-5,7-12,15-16,32H,6,13-14,17-22H2,1H3
• InChIKey: CQMGAJDIJQKHFT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol?

The IUPAC name of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol (CID 20657928) is 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol.

What is the SMILES notation for 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol?

The canonical SMILES for 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol is Cc1ccc(C2(O)CCN(CCCN3c4ccccc4CCc4ccccc43)CC2)cc1.

What is the InChIKey of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol?

The InChIKey is CQMGAJDIJQKHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O/c1-23-11-15-26(16-12-23)29(32)17-21-30(22-18-29)19-6-20-31-27-9-4-2-7-24(27)13-14-25-8-3-5-10-28(25)31/h2-5,7-12,15-16,32H,6,13-14,17-22H2,1H3.

What are the key properties of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol?

1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol has a molecular weight of 426.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 20657928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).