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

C44H58N4O7 — CID 161164843

IUPAC3,6-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
SMILESCC(C)(c1ccc2c(c1)CN(CCO)CO2)c1ccc2c(c1)CN(CCO)CO2.Cc1ccc2c(c1)CN(C)CO2.Cc1ccc2c(c1)CN(CCO)CO2
InChIInChI=1S/C23H30N2O4.C11H15NO2.C10H13NO/c1-23(2,19-3-5-21-17(11-19)13-24(7-9-26)15-28-21)20-4-6-22-18(12-20)14-25(8-10-27)16-29-22;1-9-2-3-11-10(6-9)7-12(4-5-13)8-14-11;1-8-3-4-10-9(5-8)6-11(2)7-12-10/h3-6,11-12,26-27H,7-10,13-16H2,1-2H3;2-3,6,13H,4-5,7-8H2,1H3;3-5H,6-7H2,1-2H3
InChIKeyUQJUVBFKTQHUMF-UHFFFAOYSA-N
MW754.97 g/mol
LogP5.22
Rot. Bonds8

About 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

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 (PubChem CID 161164843) has the molecular formula C44H58N4O7 and a molecular weight of 754.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6-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
PubChem CID161164843
Molecular FormulaC44H58N4O7
Molecular Weight754.97 g/mol
Exact Mass754.43
IUPAC Name3,6-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
SMILESCC(C)(c1ccc2c(c1)CN(CCO)CO2)c1ccc2c(c1)CN(CCO)CO2.Cc1ccc2c(c1)CN(C)CO2.Cc1ccc2c(c1)CN(CCO)CO2
InChIInChI=1S/C23H30N2O4.C11H15NO2.C10H13NO/c1-23(2,19-3-5-21-17(11-19)13-24(7-9-26)15-28-21)20-4-6-22-18(12-20)14-25(8-10-27)16-29-22;1-9-2-3-11-10(6-9)7-12(4-5-13)8-14-11;1-8-3-4-10-9(5-8)6-11(2)7-12-10/h3-6,11-12,26-27H,7-10,13-16H2,1-2H3;2-3,6,13H,4-5,7-8H2,1H3;3-5H,6-7H2,1-2H3
InChIKeyUQJUVBFKTQHUMF-UHFFFAOYSA-N
XLogP5.22
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.97
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1ccc2c(c1)CN(CCO)CO2)c1ccc2c(c1)CN(CCO)CO2.Cc1ccc2c(c1)CN(C)CO2.Cc1ccc2c(c1)CN(CCO)CO2.
What is the InChIKey of 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?
The InChIKey is UQJUVBFKTQHUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4.C11H15NO2.C10H13NO/c1-23(2,19-3-5-21-17(11-19)13-24(7-9-26)15-28-21)20-4-6-22-18(12-20)14-25(8-10-27)16-29-22;1-9-2-3-11-10(6-9)7-12(4-5-13)8-14-11;1-8-3-4-10-9(5-8)6-11(2)7-12-10/h3-6,11-12,26-27H,7-10,13-16H2,1-2H3;2-3,6,13H,4-5,7-8H2,1H3;3-5H,6-7H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 754.97 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161164843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).