3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine

C18H22N2O2 — CID 167110408

IUPAC3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine
SMILESC1=C2CN(CCN3COc4ccccc4C3)COC2=CCC1
InChIInChI=1S/C18H22N2O2/c1-3-7-17-15(5-1)11-19(13-21-17)9-10-20-12-16-6-2-4-8-18(16)22-14-20/h1,3,5-8H,2,4,9-14H2
InChIKeyGJCPYOXTKDOMAA-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.73
Rot. Bonds3

About 3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine

3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 167110408) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID167110408
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine
SMILESC1=C2CN(CCN3COc4ccccc4C3)COC2=CCC1
InChIInChI=1S/C18H22N2O2/c1-3-7-17-15(5-1)11-19(13-21-17)9-10-20-12-16-6-2-4-8-18(16)22-14-20/h1,3,5-8H,2,4,9-14H2
InChIKeyGJCPYOXTKDOMAA-UHFFFAOYSA-N
XLogP2.73
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Related Compounds

3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane
CID 162155104
3-ethyl-2,4-dihydro-1,3-benzoxazine;phenol
CID 174538991
3-(2,4-dihydro-1,3-benzoxazin-3-yl)propyl-dimethyl-[(2-methylpropan-2-yl)oxy]silane
CID 143809169
4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate
CID 139929905
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine
CID 139547089
3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane
CID 142370791
carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium
CID 159812360
4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine
CID 139929910
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclopentanamine
CID 55160032
3-(1,4-dihydro-2,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazine
CID 147572716
3-[6-[[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol
CID 171403724

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine (CID 167110408) is 3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine is C1=C2CN(CCN3COc4ccccc4C3)COC2=CCC1.
What is the InChIKey of 3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is GJCPYOXTKDOMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-3-7-17-15(5-1)11-19(13-21-17)9-10-20-12-16-6-2-4-8-18(16)22-14-20/h1,3,5-8H,2,4,9-14H2.
What are the key properties of 3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 298.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 167110408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).