N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride

C22H28ClN3O3 — CID 119526918

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride (PubChem CID 119526918) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
• PubChem CID: 119526918
• Molecular Formula: C22H28ClN3O3
• Molecular Weight: 417.94 g/mol
• Exact Mass: 417.18
• IUPAC Name: N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
• SMILES: CC(C)c1ccc(C(N)CNC(=O)CCN2C(=O)COc3ccccc32)cc1.Cl
• InChI: InChI=1S/C22H27N3O3.ClH/c1-15(2)16-7-9-17(10-8-16)18(23)13-24-21(26)11-12-25-19-5-3-4-6-20(19)28-14-22(25)27;/h3-10,15,18H,11-14,23H2,1-2H3,(H,24,26);1H
• InChIKey: MUUVEHGSQJJFGU-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.94
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride?

The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride (CID 119526918) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride.

What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride?

The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride is CC(C)c1ccc(C(N)CNC(=O)CCN2C(=O)COc3ccccc32)cc1.Cl.

What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride?

The InChIKey is MUUVEHGSQJJFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-15(2)16-7-9-17(10-8-16)18(23)13-24-21(26)11-12-25-19-5-3-4-6-20(19)28-14-22(25)27;/h3-10,15,18H,11-14,23H2,1-2H3,(H,24,26);1H.

What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride?

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride is sourced from PubChem (CID 119526918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).