diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium

C20H33N2O2+ — CID 3382364

IUPACdiethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium
SMILESCCCCC(C(=O)Nc1ccc2c(c1)CCCCO2)[NH+](CC)CC
InChIInChI=1S/C20H32N2O2/c1-4-7-11-18(22(5-2)6-3)20(23)21-17-12-13-19-16(15-17)10-8-9-14-24-19/h12-13,15,18H,4-11,14H2,1-3H3,(H,21,23)/p+1
InChIKeyBHYBAAIXRVBIQG-UHFFFAOYSA-O
MW333.50 g/mol
LogP2.82
Rot. Bonds8

About diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium

diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium (PubChem CID 3382364) has the molecular formula C20H33N2O2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium.

Molecular Properties

Compound Namediethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium
PubChem CID3382364
Molecular FormulaC20H33N2O2+
Molecular Weight333.50 g/mol
Exact Mass333.25
IUPAC Namediethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium
SMILESCCCCC(C(=O)Nc1ccc2c(c1)CCCCO2)[NH+](CC)CC
InChIInChI=1S/C20H32N2O2/c1-4-7-11-18(22(5-2)6-3)20(23)21-17-12-13-19-16(15-17)10-8-9-14-24-19/h12-13,15,18H,4-11,14H2,1-3H3,(H,21,23)/p+1
InChIKeyBHYBAAIXRVBIQG-UHFFFAOYSA-O
XLogP2.82
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium with MolForge

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Related Compounds

diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium
CID 7087963
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium
CID 7311213
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride
CID 21228730
N-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxypropanamide
CID 115140407
N-(2,3-dihydro-1-benzofuran-5-yl)-3-(ethylamino)-2-methylpropanamide
CID 62851670
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanamide
CID 4621616
N-(3,4-dihydro-2H-chromen-6-yl)carbamoyl bromide
CID 115193294
N-(3,4-dihydro-2H-chromen-6-yl)-2-sulfanylacetamide
CID 115166948
2-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 107903969
4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid
CID 115164479
2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid
CID 115186146
(2S,3S)-2-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylpentanamide
CID 61177905

Frequently Asked Questions

What is the IUPAC name of diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium?
The IUPAC name of diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium (CID 3382364) is diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium.
What is the SMILES notation for diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium?
The canonical SMILES for diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium is CCCCC(C(=O)Nc1ccc2c(c1)CCCCO2)[NH+](CC)CC.
What is the InChIKey of diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium?
The InChIKey is BHYBAAIXRVBIQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N2O2/c1-4-7-11-18(22(5-2)6-3)20(23)21-17-12-13-19-16(15-17)10-8-9-14-24-19/h12-13,15,18H,4-11,14H2,1-3H3,(H,21,23)/p+1.
What are the key properties of diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium?
diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium has a molecular weight of 333.50 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium is sourced from PubChem (CID 3382364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).