ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride

C37H48Cl2N2O4 — CID 18620812

About ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride

ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride (PubChem CID 18620812) has the molecular formula C37H48Cl2N2O4 and a molecular weight of 655.71 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride
• PubChem CID: 18620812
• Molecular Formula: C37H48Cl2N2O4
• Molecular Weight: 655.71 g/mol
• Exact Mass: 654.30
• IUPAC Name: ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride
• SMILES: CCOC(=O)COc1ccccc1CN1CCC(CCCC(=O)c2ccc3c(c2)CCN(Cc2ccccc2)CC3)CC1.Cl.Cl
• InChI: InChI=1S/C37H46N2O4.2ClH/c1-2-42-37(41)28-43-36-14-7-6-12-34(36)27-39-21-17-29(18-22-39)11-8-13-35(40)33-16-15-31-19-23-38(24-20-32(31)25-33)26-30-9-4-3-5-10-30;;/h3-7,9-10,12,14-16,25,29H,2,8,11,13,17-24,26-28H2,1H3;2*1H
• InChIKey: UAOOPAGZRYCEJD-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.71
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride (CID 18620812) is ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride.

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

The canonical SMILES for ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride is CCOC(=O)COc1ccccc1CN1CCC(CCCC(=O)c2ccc3c(c2)CCN(Cc2ccccc2)CC3)CC1.Cl.Cl.

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

The InChIKey is UAOOPAGZRYCEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O4.2ClH/c1-2-42-37(41)28-43-36-14-7-6-12-34(36)27-39-21-17-29(18-22-39)11-8-13-35(40)33-16-15-31-19-23-38(24-20-32(31)25-33)26-30-9-4-3-5-10-30;;/h3-7,9-10,12,14-16,25,29H,2,8,11,13,17-24,26-28H2,1H3;2*1H.

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

ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride has a molecular weight of 655.71 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride is sourced from PubChem (CID 18620812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).