1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid

C24H29ClN2O2 — CID 69463215

About 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid

1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid (PubChem CID 69463215) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid
• PubChem CID: 69463215
• Molecular Formula: C24H29ClN2O2
• Molecular Weight: 412.96 g/mol
• Exact Mass: 412.19
• IUPAC Name: 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid
• SMILES: CC(CCN1CCC(C(=O)O)CC1)N1c2ccccc2CCc2ccc(Cl)cc21
• InChI: InChI=1S/C24H29ClN2O2/c1-17(10-13-26-14-11-20(12-15-26)24(28)29)27-22-5-3-2-4-18(22)6-7-19-8-9-21(25)16-23(19)27/h2-5,8-9,16-17,20H,6-7,10-15H2,1H3,(H,28,29)
• InChIKey: XVNGKYVEQZWTEH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.96
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid (CID 69463215) is 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid is CC(CCN1CCC(C(=O)O)CC1)N1c2ccccc2CCc2ccc(Cl)cc21.

What is the InChIKey of 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid?

The InChIKey is XVNGKYVEQZWTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c1-17(10-13-26-14-11-20(12-15-26)24(28)29)27-22-5-3-2-4-18(22)6-7-19-8-9-21(25)16-23(19)27/h2-5,8-9,16-17,20H,6-7,10-15H2,1H3,(H,28,29).

What are the key properties of 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid?

1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid has a molecular weight of 412.96 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69463215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).