4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide

C34H40ClN3O2 — CID 22980148

About 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide

4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide (PubChem CID 22980148) has the molecular formula C34H40ClN3O2 and a molecular weight of 558.17 g/mol. Its IUPAC name is 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide
• PubChem CID: 22980148
• Molecular Formula: C34H40ClN3O2
• Molecular Weight: 558.17 g/mol
• Exact Mass: 557.28
• IUPAC Name: 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide
• SMILES: NC(=O)c1ccc(CN2CCc3ccc(C(=O)CCCC4CCN(Cc5ccccc5Cl)CC4)cc3CC2)cc1
• InChI: InChI=1S/C34H40ClN3O2/c35-32-6-2-1-5-31(32)24-38-18-14-25(15-19-38)4-3-7-33(39)30-13-12-27-16-20-37(21-17-29(27)22-30)23-26-8-10-28(11-9-26)34(36)40/h1-2,5-6,8-13,22,25H,3-4,7,14-21,23-24H2,(H2,36,40)
• InChIKey: WTJDWOVBVGUBOP-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.17
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide?

The IUPAC name of 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide (CID 22980148) is 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide.

What is the SMILES notation for 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide?

The canonical SMILES for 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide is NC(=O)c1ccc(CN2CCc3ccc(C(=O)CCCC4CCN(Cc5ccccc5Cl)CC4)cc3CC2)cc1.

What is the InChIKey of 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide?

The InChIKey is WTJDWOVBVGUBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O2/c35-32-6-2-1-5-31(32)24-38-18-14-25(15-19-38)4-3-7-33(39)30-13-12-27-16-20-37(21-17-29(27)22-30)23-26-8-10-28(11-9-26)34(36)40/h1-2,5-6,8-13,22,25H,3-4,7,14-21,23-24H2,(H2,36,40).

What are the key properties of 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide?

4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide has a molecular weight of 558.17 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide is sourced from PubChem (CID 22980148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).