1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium

C19H22N3O6+ — CID 8746296

IUPAC1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O6/c1-12(21(2)10-13-4-6-17-18(8-13)28-11-27-17)19(23)20-15-9-14(22(24)25)5-7-16(15)26-3/h4-9,12H,10-11H2,1-3H3,(H,20,23)/p+1/t12-/m1/s1
InChIKeyMCYHGRLZXSMUNJ-GFCCVEGCSA-O
MW388.40 g/mol
LogP1.37
Rot. Bonds7

About 1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium

1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8746296) has the molecular formula C19H22N3O6+ and a molecular weight of 388.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8746296
Molecular FormulaC19H22N3O6+
Molecular Weight388.40 g/mol
Exact Mass388.15
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O6/c1-12(21(2)10-13-4-6-17-18(8-13)28-11-27-17)19(23)20-15-9-14(22(24)25)5-7-16(15)26-3/h4-9,12H,10-11H2,1-3H3,(H,20,23)/p+1/t12-/m1/s1
InChIKeyMCYHGRLZXSMUNJ-GFCCVEGCSA-O
XLogP1.37
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
CID 8517304
(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515680
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261709
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8635201
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8550948
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8712146
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433868
(6-methoxynaphthalen-2-yl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9054234
2-(1,3-benzodioxol-5-yloxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 17310218
cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8905125
[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium
CID 8747771

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium (CID 8746296) is 1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is MCYHGRLZXSMUNJ-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H21N3O6/c1-12(21(2)10-13-4-6-17-18(8-13)28-11-27-17)19(23)20-15-9-14(22(24)25)5-7-16(15)26-3/h4-9,12H,10-11H2,1-3H3,(H,20,23)/p+1/t12-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 388.40 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8746296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).