2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid

C31H31N3O4 — CID 77489049

About 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid

2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid (PubChem CID 77489049) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid
• PubChem CID: 77489049
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid
• SMILES: Cc1ccc(N2CC(CNC(C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)NCC(=O)O
• InChI: InChI=1S/C31H31N3O4/c1-20-14-15-23(16-27(20)31(37)33-18-30(35)36)34-19-24(38-29-13-6-5-12-28(29)34)17-32-21(2)25-11-7-9-22-8-3-4-10-26(22)25/h3-16,21,24,32H,17-19H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: WFEZVIJCMKCMJE-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid (CID 77489049) is 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid is Cc1ccc(N2CC(CNC(C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid?

The InChIKey is WFEZVIJCMKCMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-20-14-15-23(16-27(20)31(37)33-18-30(35)36)34-19-24(38-29-13-6-5-12-28(29)34)17-32-21(2)25-11-7-9-22-8-3-4-10-26(22)25/h3-16,21,24,32H,17-19H2,1-2H3,(H,33,37)(H,35,36).

What are the key properties of 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid?

2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid has a molecular weight of 509.61 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid is sourced from PubChem (CID 77489049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).