2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one

C21H20N2O2 — CID 139894656

IUPAC2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(c1ccc2c(c1)NC(=O)C(C)O2)c1ccc2ccccc2c1
InChIInChI=1S/C21H20N2O2/c1-13-21(24)23-18-12-17(9-10-19(18)25-13)20(22-2)16-8-7-14-5-3-4-6-15(14)11-16/h3-13,20,22H,1-2H3,(H,23,24)
InChIKeyVWIWCJUKGIOCCN-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.87
Rot. Bonds3

About 2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one

2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 139894656) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID139894656
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(c1ccc2c(c1)NC(=O)C(C)O2)c1ccc2ccccc2c1
InChIInChI=1S/C21H20N2O2/c1-13-21(24)23-18-12-17(9-10-19(18)25-13)20(22-2)16-8-7-14-5-3-4-6-15(14)11-16/h3-13,20,22H,1-2H3,(H,23,24)
InChIKeyVWIWCJUKGIOCCN-UHFFFAOYSA-N
XLogP3.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 139894656) is 2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one is CNC(c1ccc2c(c1)NC(=O)C(C)O2)c1ccc2ccccc2c1.
What is the InChIKey of 2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VWIWCJUKGIOCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-13-21(24)23-18-12-17(9-10-19(18)25-13)20(22-2)16-8-7-14-5-3-4-6-15(14)11-16/h3-13,20,22H,1-2H3,(H,23,24).
What are the key properties of 2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 332.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 139894656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).