ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate

C38H48N2O4 — CID 18620620

About ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate

ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate (PubChem CID 18620620) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate
• PubChem CID: 18620620
• Molecular Formula: C38H48N2O4
• Molecular Weight: 596.81 g/mol
• Exact Mass: 596.36
• IUPAC Name: ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4C)CC3)cc2CC1
• InChI: InChI=1S/C38H48N2O4/c1-3-43-38(42)28-44-37-14-7-6-12-35(37)27-40-23-19-31-15-16-33(25-32(31)20-24-40)36(41)13-8-10-30-17-21-39(22-18-30)26-34-11-5-4-9-29(34)2/h4-7,9,11-12,14-16,25,30H,3,8,10,13,17-24,26-28H2,1-2H3
• InChIKey: ZIZFJAJXRPIAMQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.81
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate (CID 18620620) is ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate is CCOC(=O)COc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4C)CC3)cc2CC1.

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

The InChIKey is ZIZFJAJXRPIAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O4/c1-3-43-38(42)28-44-37-14-7-6-12-35(37)27-40-23-19-31-15-16-33(25-32(31)20-24-40)36(41)13-8-10-30-17-21-39(22-18-30)26-34-11-5-4-9-29(34)2/h4-7,9,11-12,14-16,25,30H,3,8,10,13,17-24,26-28H2,1-2H3.

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

ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate has a molecular weight of 596.81 g/mol, XLogP of 6.80, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 18620620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).