7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane

C52H65N3O5 — CID 158888413

About 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane

7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane (PubChem CID 158888413) has the molecular formula C52H65N3O5 and a molecular weight of 812.11 g/mol. Its IUPAC name is 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane.

Molecular Properties

• Compound Name: 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane
• PubChem CID: 158888413
• Molecular Formula: C52H65N3O5
• Molecular Weight: 812.11 g/mol
• Exact Mass: 811.49
• IUPAC Name: 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane
• SMILES: C.CC(C)(C)c1ccc(C(N)=O)c(CCc2ccccc2)c1.CC(C)(C)c1ccc(C(N)=O)c(COc2ccccc2)c1.CC(C)(C)c1ccc2c(c1)CC(=O)CNC2=O
• InChI: InChI=1S/C19H23NO.C18H21NO2.C14H17NO2.CH4/c1-19(2,3)16-11-12-17(18(20)21)15(13-16)10-9-14-7-5-4-6-8-14;1-18(2,3)14-9-10-16(17(19)20)13(11-14)12-21-15-7-5-4-6-8-15;1-14(2,3)10-4-5-12-9(6-10)7-11(16)8-15-13(12)17;/h4-8,11-13H,9-10H2,1-3H3,(H2,20,21);4-11H,12H2,1-3H3,(H2,19,20);4-6H,7-8H2,1-3H3,(H,15,17);1H4
• InChIKey: JDXKXLBOLUTTIQ-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 141.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.11
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane?

The IUPAC name of 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane (CID 158888413) is 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane.

What is the SMILES notation for 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane?

The canonical SMILES for 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane is C.CC(C)(C)c1ccc(C(N)=O)c(CCc2ccccc2)c1.CC(C)(C)c1ccc(C(N)=O)c(COc2ccccc2)c1.CC(C)(C)c1ccc2c(c1)CC(=O)CNC2=O.

What is the InChIKey of 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane?

The InChIKey is JDXKXLBOLUTTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO.C18H21NO2.C14H17NO2.CH4/c1-19(2,3)16-11-12-17(18(20)21)15(13-16)10-9-14-7-5-4-6-8-14;1-18(2,3)14-9-10-16(17(19)20)13(11-14)12-21-15-7-5-4-6-8-15;1-14(2,3)10-4-5-12-9(6-10)7-11(16)8-15-13(12)17;/h4-8,11-13H,9-10H2,1-3H3,(H2,20,21);4-11H,12H2,1-3H3,(H2,19,20);4-6H,7-8H2,1-3H3,(H,15,17);1H4.

What are the key properties of 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane?

7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane has a molecular weight of 812.11 g/mol, XLogP of 10.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-3,5-dihydro-2H-2-benzazepine-1,4-dione;4-tert-butyl-2-(phenoxymethyl)benzamide;4-tert-butyl-2-(2-phenylethyl)benzamide;methane is sourced from PubChem (CID 158888413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).