[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium

C16H24NO3+ — CID 4550081

IUPAC[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium
SMILESCC[NH+](CC)CCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO3/c1-3-17(4-2)9-8-14(18)13-6-7-15-16(12-13)20-11-5-10-19-15/h6-7,12H,3-5,8-11H2,1-2H3/p+1
InChIKeyXJFAWDMTZRPFNY-UHFFFAOYSA-O
MW278.37 g/mol
LogP1.35
Rot. Bonds6

About [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium (PubChem CID 4550081) has the molecular formula C16H24NO3+ and a molecular weight of 278.37 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium
PubChem CID4550081
Molecular FormulaC16H24NO3+
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium
SMILESCC[NH+](CC)CCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO3/c1-3-17(4-2)9-8-14(18)13-6-7-15-16(12-13)20-11-5-10-19-15/h6-7,12H,3-5,8-11H2,1-2H3/p+1
InChIKeyXJFAWDMTZRPFNY-UHFFFAOYSA-O
XLogP1.35
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium with MolForge

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Related Compounds

1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
CID 62791958
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
[3-(3,4-dihydro-2H-chromen-6-yl)-3-oxopropyl]-dimethylazanium
CID 7214406
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium
CID 3468964
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892477
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium?
The IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium (CID 4550081) is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium.
What is the SMILES notation for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium?
The canonical SMILES for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium is CC[NH+](CC)CCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium?
The InChIKey is XJFAWDMTZRPFNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO3/c1-3-17(4-2)9-8-14(18)13-6-7-15-16(12-13)20-11-5-10-19-15/h6-7,12H,3-5,8-11H2,1-2H3/p+1.
What are the key properties of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium?
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium has a molecular weight of 278.37 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium is sourced from PubChem (CID 4550081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).