[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium

C19H22N3O4+ — CID 7928894

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
SMILESCNC(=O)NC(=O)[C@@H]([NH2+]C[C@@H]1COc2ccccc2O1)c1ccccc1
InChIInChI=1S/C19H21N3O4/c1-20-19(24)22-18(23)17(13-7-3-2-4-8-13)21-11-14-12-25-15-9-5-6-10-16(15)26-14/h2-10,14,17,21H,11-12H2,1H3,(H2,20,22,23,24)/p+1/t14-,17+/m1/s1
InChIKeyGXDSCCPRBKSWLV-PBHICJAKSA-O
MW356.40 g/mol
LogP0.59
Rot. Bonds5

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium (PubChem CID 7928894) has the molecular formula C19H22N3O4+ and a molecular weight of 356.40 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
PubChem CID7928894
Molecular FormulaC19H22N3O4+
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
SMILESCNC(=O)NC(=O)[C@@H]([NH2+]C[C@@H]1COc2ccccc2O1)c1ccccc1
InChIInChI=1S/C19H21N3O4/c1-20-19(24)22-18(23)17(13-7-3-2-4-8-13)21-11-14-12-25-15-9-5-6-10-16(15)26-14/h2-10,14,17,21H,11-12H2,1H3,(H2,20,22,23,24)/p+1/t14-,17+/m1/s1
InChIKeyGXDSCCPRBKSWLV-PBHICJAKSA-O
XLogP0.59
TPSA93.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
CID 7509403
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium
CID 8513918
2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
CID 110185045
benzhydryl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
CID 8596066
(2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide
CID 8513987
(2R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(ethylcarbamoyl)propanamide
CID 2397451
cyclohexyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
CID 7509463
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid
CID 43237423
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9368007
(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid
CID 136550180

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium (CID 7928894) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium is CNC(=O)NC(=O)[C@@H]([NH2+]C[C@@H]1COc2ccccc2O1)c1ccccc1.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium?
The InChIKey is GXDSCCPRBKSWLV-PBHICJAKSA-O. The full InChI is InChI=1S/C19H21N3O4/c1-20-19(24)22-18(23)17(13-7-3-2-4-8-13)21-11-14-12-25-15-9-5-6-10-16(15)26-14/h2-10,14,17,21H,11-12H2,1H3,(H2,20,22,23,24)/p+1/t14-,17+/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium has a molecular weight of 356.40 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium is sourced from PubChem (CID 7928894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).