methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate

C30H28N2O4 — CID 77488849

IUPACmethyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate
SMILESCOC(=O)c1cc(N2C(=O)C(CNC(C)c3cccc4ccccc34)Oc3ccccc32)ccc1C
InChIInChI=1S/C30H28N2O4/c1-19-15-16-22(17-25(19)30(34)35-3)32-26-13-6-7-14-27(26)36-28(29(32)33)18-31-20(2)23-12-8-10-21-9-4-5-11-24(21)23/h4-17,20,28,31H,18H2,1-3H3
InChIKeyFIBITNCHIJAHBR-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.71
Rot. Bonds6

About methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate

methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate (PubChem CID 77488849) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate
PubChem CID77488849
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Namemethyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate
SMILESCOC(=O)c1cc(N2C(=O)C(CNC(C)c3cccc4ccccc34)Oc3ccccc32)ccc1C
InChIInChI=1S/C30H28N2O4/c1-19-15-16-22(17-25(19)30(34)35-3)32-26-13-6-7-14-27(26)36-28(29(32)33)18-31-20(2)23-12-8-10-21-9-4-5-11-24(21)23/h4-17,20,28,31H,18H2,1-3H3
InChIKeyFIBITNCHIJAHBR-UHFFFAOYSA-N
XLogP5.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate with MolForge

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Related Compounds

ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550802
methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550183
2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid
CID 77489049
methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate
CID 118333106
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 161065879
(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine
CID 66551320
N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide
CID 77489021
methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate
CID 77137855
methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161986
5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride
CID 66549755
methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730996

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate?
The IUPAC name of methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate (CID 77488849) is methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate?
The canonical SMILES for methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate is COC(=O)c1cc(N2C(=O)C(CNC(C)c3cccc4ccccc34)Oc3ccccc32)ccc1C.
What is the InChIKey of methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate?
The InChIKey is FIBITNCHIJAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-19-15-16-22(17-25(19)30(34)35-3)32-26-13-6-7-14-27(26)36-28(29(32)33)18-31-20(2)23-12-8-10-21-9-4-5-11-24(21)23/h4-17,20,28,31H,18H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate?
methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate has a molecular weight of 480.56 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate is sourced from PubChem (CID 77488849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).