N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide

C26H34N2O2 — CID 139751019

About N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide

N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide (PubChem CID 139751019) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide
• PubChem CID: 139751019
• Molecular Formula: C26H34N2O2
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.26
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)N1c2ccccc2CCCC1C
• InChI: InChI=1S/C26H34N2O2/c1-17(2)21-13-9-14-22(18(3)4)26(21)27-24(29)16-25(30)28-19(5)10-8-12-20-11-6-7-15-23(20)28/h6-7,9,11,13-15,17-19H,8,10,12,16H2,1-5H3,(H,27,29)
• InChIKey: PHBZZQXMEMPPFP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide (CID 139751019) is N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)N1c2ccccc2CCCC1C.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide?

The InChIKey is PHBZZQXMEMPPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-17(2)21-13-9-14-22(18(3)4)26(21)27-24(29)16-25(30)28-19(5)10-8-12-20-11-6-7-15-23(20)28/h6-7,9,11,13-15,17-19H,8,10,12,16H2,1-5H3,(H,27,29).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide?

N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide has a molecular weight of 406.57 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 139751019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).