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

C31H32N2O3 — CID 77137855

IUPACmethyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC(CCNC(C)c3cccc4ccccc34)Oc3ccccc32)c1
InChIInChI=1S/C31H32N2O3/c1-22(27-14-8-11-24-10-3-4-13-28(24)27)32-18-17-26-21-33(29-15-5-6-16-30(29)36-26)20-23-9-7-12-25(19-23)31(34)35-2/h3-16,19,22,26,32H,17-18,20-21H2,1-2H3
InChIKeyNWMPSECXSXBXNS-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.13
Rot. Bonds8

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

methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate (PubChem CID 77137855) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate
PubChem CID77137855
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Namemethyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC(CCNC(C)c3cccc4ccccc34)Oc3ccccc32)c1
InChIInChI=1S/C31H32N2O3/c1-22(27-14-8-11-24-10-3-4-13-28(24)27)32-18-17-26-21-33(29-15-5-6-16-30(29)36-26)20-23-9-7-12-25(19-23)31(34)35-2/h3-16,19,22,26,32H,17-18,20-21H2,1-2H3
InChIKeyNWMPSECXSXBXNS-UHFFFAOYSA-N
XLogP6.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550183
2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid
CID 77488871
methyl 4-[[2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]morpholin-4-yl]methyl]benzoate
CID 122507072
3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid
CID 72680316
methyl 3-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 161219868
methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161986
methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 158910336
(1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
CID 66549119
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
2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid
CID 77137929
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
ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550802

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate (CID 77137855) is methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate is COC(=O)c1cccc(CN2CC(CCNC(C)c3cccc4ccccc34)Oc3ccccc32)c1.
What is the InChIKey of methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate?
The InChIKey is NWMPSECXSXBXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-22(27-14-8-11-24-10-3-4-13-28(24)27)32-18-17-26-21-33(29-15-5-6-16-30(29)36-26)20-23-9-7-12-25(19-23)31(34)35-2/h3-16,19,22,26,32H,17-18,20-21H2,1-2H3.
What are the key properties of methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate?
methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate has a molecular weight of 480.61 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate is sourced from PubChem (CID 77137855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).