methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C22H28N3O3+ — CID 9050169

About methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 9050169) has the molecular formula C22H28N3O3+ and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

• Compound Name: methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• PubChem CID: 9050169
• Molecular Formula: C22H28N3O3+
• Molecular Weight: 382.48 g/mol
• Exact Mass: 382.21
• IUPAC Name: methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• SMILES: CC(C)NC(=O)C[NH+](C)CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-16(2)23-21(26)13-24(3)14-22(27)25-18-11-7-8-12-20(18)28-15-19(25)17-9-5-4-6-10-17/h4-12,16,19H,13-15H2,1-3H3,(H,23,26)/p+1/t19-/m1/s1
• InChIKey: LQBXRLNOENKDMO-LJQANCHMSA-O
• XLogP: 1.19
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.48
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The IUPAC name of methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 9050169) is methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

What is the SMILES notation for methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The canonical SMILES for methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC(C)NC(=O)C[NH+](C)CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1.

What is the InChIKey of methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The InChIKey is LQBXRLNOENKDMO-LJQANCHMSA-O. The full InChI is InChI=1S/C22H27N3O3/c1-16(2)23-21(26)13-24(3)14-22(27)25-18-11-7-8-12-20(18)28-15-19(25)17-9-5-4-6-10-17/h4-12,16,19H,13-15H2,1-3H3,(H,23,26)/p+1/t19-/m1/s1.

What are the key properties of methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 382.48 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 9050169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).