4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one

C35H44N2O — CID 18620598

About 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one

4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one (PubChem CID 18620598) has the molecular formula C35H44N2O and a molecular weight of 508.75 g/mol. Its IUPAC name is 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one
• PubChem CID: 18620598
• Molecular Formula: C35H44N2O
• Molecular Weight: 508.75 g/mol
• Exact Mass: 508.35
• IUPAC Name: 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one
• SMILES: Cc1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CN(Cc3ccccc3C)CCC4)CC2)cc1
• InChI: InChI=1S/C35H44N2O/c1-27-12-14-30(15-13-27)24-36-21-18-29(19-22-36)8-5-11-35(38)32-17-16-31-10-6-20-37(26-34(31)23-32)25-33-9-4-3-7-28(33)2/h3-4,7,9,12-17,23,29H,5-6,8,10-11,18-22,24-26H2,1-2H3
• InChIKey: GGIGLVULHFSBII-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.75
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one?

The IUPAC name of 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one (CID 18620598) is 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one.

What is the SMILES notation for 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one?

The canonical SMILES for 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one is Cc1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CN(Cc3ccccc3C)CCC4)CC2)cc1.

What is the InChIKey of 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one?

The InChIKey is GGIGLVULHFSBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O/c1-27-12-14-30(15-13-27)24-36-21-18-29(19-22-36)8-5-11-35(38)32-17-16-31-10-6-20-37(26-34(31)23-32)25-33-9-4-3-7-28(33)2/h3-4,7,9,12-17,23,29H,5-6,8,10-11,18-22,24-26H2,1-2H3.

What are the key properties of 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one?

4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one has a molecular weight of 508.75 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one is sourced from PubChem (CID 18620598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).