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

C34H41N3O3 — CID 18621093

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

4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one (PubChem CID 18621093) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
• PubChem CID: 18621093
• Molecular Formula: C34H41N3O3
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.31
• IUPAC Name: 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
• SMILES: Cc1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccc([N+](=O)[O-])cc3)CC4)CC2)cc1
• InChI: InChI=1S/C34H41N3O3/c1-26-5-7-28(8-6-26)24-35-19-15-27(16-20-35)3-2-4-34(38)32-12-11-30-17-21-36(22-18-31(30)23-32)25-29-9-13-33(14-10-29)37(39)40/h5-14,23,27H,2-4,15-22,24-25H2,1H3
• InChIKey: OBRUHSMBAJFAMD-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 66.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one (CID 18621093) is 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one.

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

The canonical SMILES for 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one is Cc1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccc([N+](=O)[O-])cc3)CC4)CC2)cc1.

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

The InChIKey is OBRUHSMBAJFAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-26-5-7-28(8-6-26)24-35-19-15-27(16-20-35)3-2-4-34(38)32-12-11-30-17-21-36(22-18-31(30)23-32)25-29-9-13-33(14-10-29)37(39)40/h5-14,23,27H,2-4,15-22,24-25H2,1H3.

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

4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one has a molecular weight of 539.72 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one is sourced from PubChem (CID 18621093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).