3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine

C22H28N2O2 — CID 155216931

IUPAC3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1c(C(C)(C)c2ccc3c(c2)CN(C)CO3)ccc2c1CN(C)CO2
InChIInChI=1S/C22H28N2O2/c1-15-18-12-24(5)14-26-21(18)9-7-19(15)22(2,3)17-6-8-20-16(10-17)11-23(4)13-25-20/h6-10H,11-14H2,1-5H3
InChIKeyPGAGLUZIXMMSDY-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.88
Rot. Bonds2

About 3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine

3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 155216931) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID155216931
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1c(C(C)(C)c2ccc3c(c2)CN(C)CO3)ccc2c1CN(C)CO2
InChIInChI=1S/C22H28N2O2/c1-15-18-12-24(5)14-26-21(18)9-7-19(15)22(2,3)17-6-8-20-16(10-17)11-23(4)13-25-20/h6-10H,11-14H2,1-5H3
InChIKeyPGAGLUZIXMMSDY-UHFFFAOYSA-N
XLogP3.88
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine
CID 100999113
3,6-dimethyl-2,4-dihydro-1,3-benzoxazine;2-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol;2-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanol
CID 161164843
3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 102013043
3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 102436538
6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine
CID 143007627
3,8-dimethyl-2,4,7,9-tetrahydro-[1,3]benzoxazino[7,8-f][1,3]benzoxazine
CID 21359108
methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane
CID 158853295
6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine
CID 15937139
3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 59742426
3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
CID 139547088
N,N-bis[[3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazin-8-yl]methyl]aniline;3-methyl-6-[1-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)-1-[4-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]ethyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-1-[4-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]ethyl]-2,4-dihydro-1,3-benzoxazine
CID 158840220
3,7-dimethyl-5-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine
CID 165051003

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 155216931) is 3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine is Cc1c(C(C)(C)c2ccc3c(c2)CN(C)CO3)ccc2c1CN(C)CO2.
What is the InChIKey of 3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is PGAGLUZIXMMSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-15-18-12-24(5)14-26-21(18)9-7-19(15)22(2,3)17-6-8-20-16(10-17)11-23(4)13-25-20/h6-10H,11-14H2,1-5H3.
What are the key properties of 3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 352.48 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 155216931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).