3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride

C29H29ClN2O3 — CID 66551987

About 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride

3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride (PubChem CID 66551987) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
• PubChem CID: 66551987
• Molecular Formula: C29H29ClN2O3
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.19
• IUPAC Name: 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
• SMILES: Cc1cc(C(=O)O)cc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)c1.Cl
• InChI: InChI=1S/C29H28N2O3.ClH/c1-19-14-22(29(32)33)16-23(15-19)31-18-24(34-28-13-6-5-12-27(28)31)17-30-20(2)25-11-7-9-21-8-3-4-10-26(21)25;/h3-16,20,24,30H,17-18H2,1-2H3,(H,32,33);1H/t20-,24?;/m1./s1
• InChIKey: RWLKQVQEQPNLEX-HWFYOASNSA-N
• XLogP: 6.52
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?

The IUPAC name of 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride (CID 66551987) is 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?

The canonical SMILES for 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride is Cc1cc(C(=O)O)cc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)c1.Cl.

What is the InChIKey of 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?

The InChIKey is RWLKQVQEQPNLEX-HWFYOASNSA-N. The full InChI is InChI=1S/C29H28N2O3.ClH/c1-19-14-22(29(32)33)16-23(15-19)31-18-24(34-28-13-6-5-12-27(28)31)17-30-20(2)25-11-7-9-21-8-3-4-10-26(21)25;/h3-16,20,24,30H,17-18H2,1-2H3,(H,32,33);1H/t20-,24?;/m1./s1.

What are the key properties of 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?

3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride has a molecular weight of 489.02 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 66551987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).