methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

C29H28N2O3 — CID 66550183

IUPACmethyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)c1
InChIInChI=1S/C29H28N2O3/c1-20(25-14-8-10-21-9-3-4-13-26(21)25)30-18-24-19-31(27-15-5-6-16-28(27)34-24)23-12-7-11-22(17-23)29(32)33-2/h3-17,20,24,30H,18-19H2,1-2H3/t20-,24?/m1/s1
InChIKeyPKCGSINEPSWQES-CGHJUBPDSA-N
MW452.55 g/mol
LogP5.88
Rot. Bonds6

About methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (PubChem CID 66550183) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
PubChem CID66550183
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Namemethyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)c1
InChIInChI=1S/C29H28N2O3/c1-20(25-14-8-10-21-9-3-4-13-26(21)25)30-18-24-19-31(27-15-5-6-16-28(27)34-24)23-12-7-11-22(17-23)29(32)33-2/h3-17,20,24,30H,18-19H2,1-2H3/t20-,24?/m1/s1
InChIKeyPKCGSINEPSWQES-CGHJUBPDSA-N
XLogP5.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate with MolForge

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Launch Full Analysis

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
N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide
CID 77489021
(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine
CID 66551320
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 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 158910336
methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 161219868
methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate
CID 77137855
4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
CID 66551911
[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 66550717
2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid
CID 77488871
methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate
CID 118333106
(1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
CID 66549119

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The IUPAC name of methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (CID 66550183) is methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The canonical SMILES for methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is COC(=O)c1cccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)c1.
What is the InChIKey of methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The InChIKey is PKCGSINEPSWQES-CGHJUBPDSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-20(25-14-8-10-21-9-3-4-13-26(21)25)30-18-24-19-31(27-15-5-6-16-28(27)34-24)23-12-7-11-22(17-23)29(32)33-2/h3-17,20,24,30H,18-19H2,1-2H3/t20-,24?/m1/s1.
What are the key properties of methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate has a molecular weight of 452.55 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is sourced from PubChem (CID 66550183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).