3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine

C21H25NO3 — CID 175626668

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCc1ccc2c(c1)OCC(CC(C)c1ccc3c(c1)OCCO3)N2
InChIInChI=1S/C21H25NO3/c1-3-15-4-6-18-20(11-15)25-13-17(22-18)10-14(2)16-5-7-19-21(12-16)24-9-8-23-19/h4-7,11-12,14,17,22H,3,8-10,13H2,1-2H3
InChIKeyHIEILHCSDZRTBG-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.39
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 175626668) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID175626668
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCc1ccc2c(c1)OCC(CC(C)c1ccc3c(c1)OCCO3)N2
InChIInChI=1S/C21H25NO3/c1-3-15-4-6-18-20(11-15)25-13-17(22-18)10-14(2)16-5-7-19-21(12-16)24-9-8-23-19/h4-7,11-12,14,17,22H,3,8-10,13H2,1-2H3
InChIKeyHIEILHCSDZRTBG-UHFFFAOYSA-N
XLogP4.39
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine with MolForge

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline
CID 126595090
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 64720151
6-ethyl-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine
CID 82230354
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]azanium
CID 7047685
ethane;7-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 142558688
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
6-[1-(7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 167208946

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine (CID 175626668) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine is CCc1ccc2c(c1)OCC(CC(C)c1ccc3c(c1)OCCO3)N2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is HIEILHCSDZRTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-15-4-6-18-20(11-15)25-13-17(22-18)10-14(2)16-5-7-19-21(12-16)24-9-8-23-19/h4-7,11-12,14,17,22H,3,8-10,13H2,1-2H3.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 339.44 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-ethyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 175626668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).