1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium

C19H22N3O6+ — CID 8745876

IUPAC1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O6/c1-12-6-15(22(24)25)17(26-3)8-14(12)20-19(23)10-21(2)9-13-4-5-16-18(7-13)28-11-27-16/h4-8H,9-11H2,1-3H3,(H,20,23)/p+1
InChIKeyOFKUSYQWAMILRS-UHFFFAOYSA-O
MW388.40 g/mol
LogP1.29
Rot. Bonds7

About 1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium

1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8745876) has the molecular formula C19H22N3O6+ and a molecular weight of 388.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID8745876
Molecular FormulaC19H22N3O6+
Molecular Weight388.40 g/mol
Exact Mass388.15
IUPAC Name1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O6/c1-12-6-15(22(24)25)17(26-3)8-14(12)20-19(23)10-21(2)9-13-4-5-16-18(7-13)28-11-27-16/h4-8H,9-11H2,1-3H3,(H,20,23)/p+1
InChIKeyOFKUSYQWAMILRS-UHFFFAOYSA-O
XLogP1.29
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 ≤ 51.29
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-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024965
1,3-benzodioxol-5-ylmethyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8746243
(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798541
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655439
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168123
(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9136510
1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8746156
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8756805
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711426
1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8745377
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798663
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698891

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium (CID 8745876) is 1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium is COc1cc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is OFKUSYQWAMILRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O6/c1-12-6-15(22(24)25)17(26-3)8-14(12)20-19(23)10-21(2)9-13-4-5-16-18(7-13)28-11-27-16/h4-8H,9-11H2,1-3H3,(H,20,23)/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 388.40 g/mol, XLogP of 1.29, 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-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8745876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).