[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium

C25H27N2O3+ — CID 8513918

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium
SMILESCc1ccc(C)c(NC(=O)[C@H]([NH2+]C[C@H]2COc3ccccc3O2)c2ccccc2)c1
InChIInChI=1S/C25H26N2O3/c1-17-12-13-18(2)21(14-17)27-25(28)24(19-8-4-3-5-9-19)26-15-20-16-29-22-10-6-7-11-23(22)30-20/h3-14,20,24,26H,15-16H2,1-2H3,(H,27,28)/p+1/t20-,24+/m0/s1
InChIKeyFKPGYVJREOQCOP-GBXCKJPGSA-O
MW403.50 g/mol
LogP3.39
Rot. Bonds6

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium (PubChem CID 8513918) has the molecular formula C25H27N2O3+ and a molecular weight of 403.50 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium
PubChem CID8513918
Molecular FormulaC25H27N2O3+
Molecular Weight403.50 g/mol
Exact Mass403.20
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium
SMILESCc1ccc(C)c(NC(=O)[C@H]([NH2+]C[C@H]2COc3ccccc3O2)c2ccccc2)c1
InChIInChI=1S/C25H26N2O3/c1-17-12-13-18(2)21(14-17)27-25(28)24(19-8-4-3-5-9-19)26-15-20-16-29-22-10-6-7-11-23(22)30-20/h3-14,20,24,26H,15-16H2,1-2H3,(H,27,28)/p+1/t20-,24+/m0/s1
InChIKeyFKPGYVJREOQCOP-GBXCKJPGSA-O
XLogP3.39
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
CID 7928894
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861454
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861450
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium
CID 8773835
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 7870239
2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
CID 110185045
(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2672698
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(2-methoxy-5-methylphenyl)propanamide
CID 17450869
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248578
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 2533764
N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
CID 108532544
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41143433

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium (CID 8513918) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium is Cc1ccc(C)c(NC(=O)[C@H]([NH2+]C[C@H]2COc3ccccc3O2)c2ccccc2)c1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium?
The InChIKey is FKPGYVJREOQCOP-GBXCKJPGSA-O. The full InChI is InChI=1S/C25H26N2O3/c1-17-12-13-18(2)21(14-17)27-25(28)24(19-8-4-3-5-9-19)26-15-20-16-29-22-10-6-7-11-23(22)30-20/h3-14,20,24,26H,15-16H2,1-2H3,(H,27,28)/p+1/t20-,24+/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium has a molecular weight of 403.50 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium is sourced from PubChem (CID 8513918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).