ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate

C27H32N2O3 — CID 77138889

IUPACethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)N(C)CC(CNC(C)c1cccc3ccccc13)O2
InChIInChI=1S/C27H32N2O3/c1-4-31-27(30)15-13-20-12-14-26-25(16-20)29(3)18-22(32-26)17-28-19(2)23-11-7-9-21-8-5-6-10-24(21)23/h5-12,14,16,19,22,28H,4,13,15,17-18H2,1-3H3
InChIKeyRCONRTMRCWTJLY-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.88
Rot. Bonds8

About ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate

ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate (PubChem CID 77138889) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate
PubChem CID77138889
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Nameethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)N(C)CC(CNC(C)c1cccc3ccccc13)O2
InChIInChI=1S/C27H32N2O3/c1-4-31-27(30)15-13-20-12-14-26-25(16-20)29(3)18-22(32-26)17-28-19(2)23-11-7-9-21-8-5-6-10-24(21)23/h5-12,14,16,19,22,28H,4,13,15,17-18H2,1-3H3
InChIKeyRCONRTMRCWTJLY-UHFFFAOYSA-N
XLogP4.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate with MolForge

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Related Compounds

4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
CID 66551911
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
ethyl 3-[3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoate
CID 68781120
[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 66550717
(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
ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate
CID 68914376
2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid
CID 77489049
ethyl 5-hydroxy-4-naphthalen-1-ylhexanoate
CID 174829353
(1R)-N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 164884131
methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate
CID 77137855

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate?
The IUPAC name of ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate (CID 77138889) is ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)N(C)CC(CNC(C)c1cccc3ccccc13)O2.
What is the InChIKey of ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate?
The InChIKey is RCONRTMRCWTJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-4-31-27(30)15-13-20-12-14-26-25(16-20)29(3)18-22(32-26)17-28-19(2)23-11-7-9-21-8-5-6-10-24(21)23/h5-12,14,16,19,22,28H,4,13,15,17-18H2,1-3H3.
What are the key properties of ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate?
ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate has a molecular weight of 432.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate is sourced from PubChem (CID 77138889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).