[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C18H28N3O4+ — CID 8913803

IUPAC[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC(=O)N(C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H27N3O4/c1-13(2)19-17(22)10-20(3)11-18(23)21(4)9-14-12-24-15-7-5-6-8-16(15)25-14/h5-8,13-14H,9-12H2,1-4H3,(H,19,22)/p+1/t14-/m1/s1
InChIKeyVLMANULIUAQBRN-CQSZACIVSA-O
MW350.44 g/mol
LogP-0.68
Rot. Bonds7

About [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8913803) has the molecular formula C18H28N3O4+ and a molecular weight of 350.44 g/mol. Its IUPAC name is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID8913803
Molecular FormulaC18H28N3O4+
Molecular Weight350.44 g/mol
Exact Mass350.21
IUPAC Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC(=O)N(C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H27N3O4/c1-13(2)19-17(22)10-20(3)11-18(23)21(4)9-14-12-24-15-7-5-6-8-16(15)25-14/h5-8,13-14H,9-12H2,1-4H3,(H,19,22)/p+1/t14-/m1/s1
InChIKeyVLMANULIUAQBRN-CQSZACIVSA-O
XLogP-0.68
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium
CID 8843193
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
CID 94027726
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2-dimethylpropanamide
CID 62727367
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 61259944
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9050169
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
4-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N-methylbutanamide;hydrochloride
CID 120586924
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea
CID 41253956
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutanamide
CID 61258863

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8913803) is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC(C)NC(=O)C[NH+](C)CC(=O)N(C)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is VLMANULIUAQBRN-CQSZACIVSA-O. The full InChI is InChI=1S/C18H27N3O4/c1-13(2)19-17(22)10-20(3)11-18(23)21(4)9-14-12-24-15-7-5-6-8-16(15)25-14/h5-8,13-14H,9-12H2,1-4H3,(H,19,22)/p+1/t14-/m1/s1.
What are the key properties of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 350.44 g/mol, XLogP of -0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8913803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).