ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

C31H32N2O3 — CID 66550802

IUPACethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
SMILESCCOC(=O)c1cc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1C
InChIInChI=1S/C31H32N2O3/c1-4-35-31(34)28-18-24(17-16-21(28)2)33-20-25(36-30-15-8-7-14-29(30)33)19-32-22(3)26-13-9-11-23-10-5-6-12-27(23)26/h5-18,22,25,32H,4,19-20H2,1-3H3/t22-,25?/m1/s1
InChIKeyIZJJIZHHLCBRLQ-UFUCKMQHSA-N
MW480.61 g/mol
LogP6.57
Rot. Bonds7

About ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate

ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (PubChem CID 66550802) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
PubChem CID66550802
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Nameethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
SMILESCCOC(=O)c1cc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1C
InChIInChI=1S/C31H32N2O3/c1-4-35-31(34)28-18-24(17-16-21(28)2)33-20-25(36-30-15-8-7-14-29(30)33)19-32-22(3)26-13-9-11-23-10-5-6-12-27(23)26/h5-18,22,25,32H,4,19-20H2,1-3H3/t22-,25?/m1/s1
InChIKeyIZJJIZHHLCBRLQ-UFUCKMQHSA-N
XLogP6.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-methyl-5-[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

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-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550183
(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 2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3-oxo-1,4-benzoxazin-4-yl]benzoate
CID 77488849
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
2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid
CID 77488871
ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate
CID 77138889
(1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
CID 66549119
4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 77467321
methyl 2-methyl-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]benzoate
CID 118333106
5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride
CID 158400215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The IUPAC name of ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate (CID 66550802) is ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate.
What is the SMILES notation for ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The canonical SMILES for ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is CCOC(=O)c1cc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1C.
What is the InChIKey of ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
The InChIKey is IZJJIZHHLCBRLQ-UFUCKMQHSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-4-35-31(34)28-18-24(17-16-21(28)2)33-20-25(36-30-15-8-7-14-29(30)33)19-32-22(3)26-13-9-11-23-10-5-6-12-27(23)26/h5-18,22,25,32H,4,19-20H2,1-3H3/t22-,25?/m1/s1.
What are the key properties of ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate?
ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate has a molecular weight of 480.61 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate is sourced from PubChem (CID 66550802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).