3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium

C19H26N2O3 — CID 608934

IUPAC3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium
SMILESCC1(N2CCOCC2)O[N+]([O-])=C2CCCCC2C1c1ccccc1
InChIInChI=1S/C19H26N2O3/c1-19(20-11-13-23-14-12-20)18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)21(22)24-19/h2-4,7-8,16,18H,5-6,9-14H2,1H3
InChIKeyXEYRKNHKNBEESG-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.91
Rot. Bonds2

About 3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium

3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium (PubChem CID 608934) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium.

Molecular Properties

Compound Name3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium
PubChem CID608934
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium
SMILESCC1(N2CCOCC2)O[N+]([O-])=C2CCCCC2C1c1ccccc1
InChIInChI=1S/C19H26N2O3/c1-19(20-11-13-23-14-12-20)18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)21(22)24-19/h2-4,7-8,16,18H,5-6,9-14H2,1H3
InChIKeyXEYRKNHKNBEESG-UHFFFAOYSA-N
XLogP2.91
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

N-(2-morpholin-4-ylethyl)-2-phenylcyclohexan-1-amine
CID 43764210
(3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium
CID 51032703
4-(6,6-diphenyl-1-bicyclo[3.1.0]hexanyl)morpholine
CID 23848485
4-(3-methoxy-4-methyl-2-phenyl-2H-azet-1-yl)morpholine
CID 15416674
(1S,2S,4R,5R)-N-methoxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine
CID 54586140
(2R,3R)-1,2-dimethyl-3-phenylpiperidine
CID 97355864
(2-methoxyphenyl)-(1-morpholin-4-ylcyclopentyl)methanone
CID 79059290
4-[[1-methyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrrol-2-yl]methyl]morpholine
CID 11581161
4-[1-(2-phenylethynyl)cycloheptyl]morpholine
CID 3501572
(1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran
CID 11241081
4-[(6R,9S)-6,9-diphenyl-3-azabicyclo[3.2.2]nonan-1-yl]morpholine
CID 67037319
1-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]-2-(1-morpholin-4-ylcyclopentyl)ethanone
CID 95772472

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium?
The IUPAC name of 3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium (CID 608934) is 3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium.
What is the SMILES notation for 3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium?
The canonical SMILES for 3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium is CC1(N2CCOCC2)O[N+]([O-])=C2CCCCC2C1c1ccccc1.
What is the InChIKey of 3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium?
The InChIKey is XEYRKNHKNBEESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(20-11-13-23-14-12-20)18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)21(22)24-19/h2-4,7-8,16,18H,5-6,9-14H2,1H3.
What are the key properties of 3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium?
3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium has a molecular weight of 330.43 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-morpholin-4-yl-1-oxido-4-phenyl-4,4a,5,6,7,8-hexahydro-2,1-benzoxazin-1-ium is sourced from PubChem (CID 608934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).