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

C34H43Cl3N2O — CID 18620776

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

1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride (PubChem CID 18620776) has the molecular formula C34H43Cl3N2O and a molecular weight of 602.09 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride
• PubChem CID: 18620776
• Molecular Formula: C34H43Cl3N2O
• Molecular Weight: 602.09 g/mol
• Exact Mass: 600.24
• IUPAC Name: 1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride
• SMILES: Cc1ccccc1CN1CCC(CCCC(=O)c2ccc3c(c2)CCN(Cc2ccccc2Cl)CC3)CC1.Cl.Cl
• InChI: InChI=1S/C34H41ClN2O.2ClH/c1-26-7-2-3-9-31(26)24-36-19-15-27(16-20-36)8-6-12-34(38)30-14-13-28-17-21-37(22-18-29(28)23-30)25-32-10-4-5-11-33(32)35;;/h2-5,7,9-11,13-14,23,27H,6,8,12,15-22,24-25H2,1H3;2*1H
• InChIKey: IKEPJGAFRSWASQ-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.09
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride (CID 18620776) is 1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride.

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

The canonical SMILES for 1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride is Cc1ccccc1CN1CCC(CCCC(=O)c2ccc3c(c2)CCN(Cc2ccccc2Cl)CC3)CC1.Cl.Cl.

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

The InChIKey is IKEPJGAFRSWASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN2O.2ClH/c1-26-7-2-3-9-31(26)24-36-19-15-27(16-20-36)8-6-12-34(38)30-14-13-28-17-21-37(22-18-29(28)23-30)25-32-10-4-5-11-33(32)35;;/h2-5,7,9-11,13-14,23,27H,6,8,12,15-22,24-25H2,1H3;2*1H.

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

1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride has a molecular weight of 602.09 g/mol, XLogP of 8.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 18620776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).