2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid

C30H30N2O3 — CID 77488871

About 2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid

2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid (PubChem CID 77488871) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid
• PubChem CID: 77488871
• Molecular Formula: C30H30N2O3
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.23
• IUPAC Name: 2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid
• SMILES: CC(NCCC1CN(c2ccc(CC(=O)O)cc2)c2ccccc2O1)c1cccc2ccccc12
• InChI: InChI=1S/C30H30N2O3/c1-21(26-10-6-8-23-7-2-3-9-27(23)26)31-18-17-25-20-32(28-11-4-5-12-29(28)35-25)24-15-13-22(14-16-24)19-30(33)34/h2-16,21,25,31H,17-20H2,1H3,(H,33,34)
• InChIKey: WSDRHEPEHILRLZ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid (CID 77488871) is 2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid is CC(NCCC1CN(c2ccc(CC(=O)O)cc2)c2ccccc2O1)c1cccc2ccccc12.

What is the InChIKey of 2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid?

The InChIKey is WSDRHEPEHILRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-21(26-10-6-8-23-7-2-3-9-27(23)26)31-18-17-25-20-32(28-11-4-5-12-29(28)35-25)24-15-13-22(14-16-24)19-30(33)34/h2-16,21,25,31H,17-20H2,1H3,(H,33,34).

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

2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid has a molecular weight of 466.58 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 77488871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).