diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium

C19H31N2O2+ — CID 7087963

IUPACdiethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium
SMILESCCCC[C@@H](C(=O)Nc1ccc2c(c1)C[C@H](C)O2)[NH+](CC)CC
InChIInChI=1S/C19H30N2O2/c1-5-8-9-17(21(6-2)7-3)19(22)20-16-10-11-18-15(13-16)12-14(4)23-18/h10-11,13-14,17H,5-9,12H2,1-4H3,(H,20,22)/p+1/t14-,17-/m0/s1
InChIKeyVCXCSUROFHCUQZ-YOEHRIQHSA-O
MW319.47 g/mol
LogP2.43
Rot. Bonds8

About diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium

diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium (PubChem CID 7087963) has the molecular formula C19H31N2O2+ and a molecular weight of 319.47 g/mol. Its IUPAC name is diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium.

Molecular Properties

Compound Namediethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium
PubChem CID7087963
Molecular FormulaC19H31N2O2+
Molecular Weight319.47 g/mol
Exact Mass319.24
IUPAC Namediethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium
SMILESCCCC[C@@H](C(=O)Nc1ccc2c(c1)C[C@H](C)O2)[NH+](CC)CC
InChIInChI=1S/C19H30N2O2/c1-5-8-9-17(21(6-2)7-3)19(22)20-16-10-11-18-15(13-16)12-14(4)23-18/h10-11,13-14,17H,5-9,12H2,1-4H3,(H,20,22)/p+1/t14-,17-/m0/s1
InChIKeyVCXCSUROFHCUQZ-YOEHRIQHSA-O
XLogP2.43
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium
CID 3382364
[(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
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pentan-1-amine
CID 43297168
N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pyridazine-4-carboxamide
CID 131901784
N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-(2-methylpyrazol-3-yl)propanamide
CID 131924029
N,N-dimethyl-2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]oxyacetamide
CID 155954661
5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 114753527
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]acetamide
CID 164641742
N-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-4-methylsulfonylpiperazine-1-carboxamide
CID 97445054
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanamide
CID 4621616
1-[3-(2-ethylimidazol-1-yl)propyl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea
CID 125179364

Frequently Asked Questions

What is the IUPAC name of diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium?
The IUPAC name of diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium (CID 7087963) is diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium.
What is the SMILES notation for diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium?
The canonical SMILES for diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium is CCCC[C@@H](C(=O)Nc1ccc2c(c1)C[C@H](C)O2)[NH+](CC)CC.
What is the InChIKey of diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium?
The InChIKey is VCXCSUROFHCUQZ-YOEHRIQHSA-O. The full InChI is InChI=1S/C19H30N2O2/c1-5-8-9-17(21(6-2)7-3)19(22)20-16-10-11-18-15(13-16)12-14(4)23-18/h10-11,13-14,17H,5-9,12H2,1-4H3,(H,20,22)/p+1/t14-,17-/m0/s1.
What are the key properties of diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium?
diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium has a molecular weight of 319.47 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium is sourced from PubChem (CID 7087963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).