3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane

C21H30N2O2 — CID 162155104

IUPAC3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane
SMILESCC.CC.c1ccc2c(c1)CN(CN1COc3ccccc3C1)CO2
InChIInChI=1S/C17H18N2O2.2C2H6/c1-3-7-16-14(5-1)9-18(12-20-16)11-19-10-15-6-2-4-8-17(15)21-13-19;2*1-2/h1-8H,9-13H2;2*1-2H3
InChIKeyZLSHAGTWFVFMSM-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.70
Rot. Bonds2

About 3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane

3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane (PubChem CID 162155104) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane.

Molecular Properties

Compound Name3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane
PubChem CID162155104
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane
SMILESCC.CC.c1ccc2c(c1)CN(CN1COc3ccccc3C1)CO2
InChIInChI=1S/C17H18N2O2.2C2H6/c1-3-7-16-14(5-1)9-18(12-20-16)11-19-10-15-6-2-4-8-17(15)21-13-19;2*1-2/h1-8H,9-13H2;2*1-2H3
InChIKeyZLSHAGTWFVFMSM-UHFFFAOYSA-N
XLogP4.70
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-2,4-dihydro-1,3-benzoxazine;phenol
CID 174538991
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
3-[2-(2,4,6,7-tetrahydro-1,3-benzoxazin-3-yl)ethyl]-2,4-dihydro-1,3-benzoxazine
CID 167110408
3-(2,4-dihydro-1,3-benzoxazin-3-yl)propyl-dimethyl-[(2-methylpropan-2-yl)oxy]silane
CID 143809169
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
3-(2,4,6-trimethylphenyl)-2,4-dihydro-1,3-benzoxazine
CID 102408272
6-chloro-3-ethyl-2,4-dihydro-1,3-benzoxazine
CID 134384301
4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate
CID 139929905
2,3-dihydro-1-benzofuran;ethane
CID 54441538
2,3-dihydro-1-benzofuran;ethane;propane
CID 91022099
4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 11822016

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane?
The IUPAC name of 3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane (CID 162155104) is 3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane.
What is the SMILES notation for 3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane?
The canonical SMILES for 3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane is CC.CC.c1ccc2c(c1)CN(CN1COc3ccccc3C1)CO2.
What is the InChIKey of 3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane?
The InChIKey is ZLSHAGTWFVFMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2.2C2H6/c1-3-7-16-14(5-1)9-18(12-20-16)11-19-10-15-6-2-4-8-17(15)21-13-19;2*1-2/h1-8H,9-13H2;2*1-2H3.
What are the key properties of 3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane?
3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane has a molecular weight of 342.48 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane is sourced from PubChem (CID 162155104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).