4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride

C34H44Cl2N2O — CID 18620996

About 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride

4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride (PubChem CID 18620996) has the molecular formula C34H44Cl2N2O and a molecular weight of 567.65 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride
• PubChem CID: 18620996
• Molecular Formula: C34H44Cl2N2O
• Molecular Weight: 567.65 g/mol
• Exact Mass: 566.28
• IUPAC Name: 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride
• SMILES: Cc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4)CC3)cc2CC1.Cl.Cl
• InChI: InChI=1S/C34H42N2O.2ClH/c1-27-8-5-6-12-33(27)26-36-22-18-30-14-15-32(24-31(30)19-23-36)34(37)13-7-11-28-16-20-35(21-17-28)25-29-9-3-2-4-10-29;;/h2-6,8-10,12,14-15,24,28H,7,11,13,16-23,25-26H2,1H3;2*1H
• InChIKey: XDSLKELKRSPYMD-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride?

The IUPAC name of 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride (CID 18620996) is 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride.

What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride?

The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride is Cc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4)CC3)cc2CC1.Cl.Cl.

What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride?

The InChIKey is XDSLKELKRSPYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O.2ClH/c1-27-8-5-6-12-33(27)26-36-22-18-30-14-15-32(24-31(30)19-23-36)34(37)13-7-11-28-16-20-35(21-17-28)25-29-9-3-2-4-10-29;;/h2-6,8-10,12,14-15,24,28H,7,11,13,16-23,25-26H2,1H3;2*1H.

What are the key properties of 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride?

4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride has a molecular weight of 567.65 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 18620996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).