[4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate

C19H19NO4 — CID 175924370

IUPAC[4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate
SMILES[2H]C(COC(=O)c1ccccc1N)=C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO4/c1-13(10-14-6-7-17-18(11-14)24-12-23-17)8-9-22-19(21)15-4-2-3-5-16(15)20/h2-8,11H,9-10,12,20H2,1H3/i8D
InChIKeyXXRMCGVBIJZVKX-BNEYPBHNSA-N
MW326.37 g/mol
LogP3.34
Rot. Bonds5

About [4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate

[4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate (PubChem CID 175924370) has the molecular formula C19H19NO4 and a molecular weight of 326.37 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate
PubChem CID175924370
Molecular FormulaC19H19NO4
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name[4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate
SMILES[2H]C(COC(=O)c1ccccc1N)=C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO4/c1-13(10-14-6-7-17-18(11-14)24-12-23-17)8-9-22-19(21)15-4-2-3-5-16(15)20/h2-8,11H,9-10,12,20H2,1H3/i8D
InChIKeyXXRMCGVBIJZVKX-BNEYPBHNSA-N
XLogP3.34
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate
CID 74934162
ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
CID 151942297
[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate
CID 74381359
4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid
CID 77074985
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540306
1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
CID 7786393
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
CID 6440042
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate (CID 175924370) is [4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate is [2H]C(COC(=O)c1ccccc1N)=C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate?
The InChIKey is XXRMCGVBIJZVKX-BNEYPBHNSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(10-14-6-7-17-18(11-14)24-12-23-17)8-9-22-19(21)15-4-2-3-5-16(15)20/h2-8,11H,9-10,12,20H2,1H3/i8D.
What are the key properties of [4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate?
[4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate has a molecular weight of 326.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate is sourced from PubChem (CID 175924370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).