2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium

C21H27N2O4+ — CID 172645891

IUPAC2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium
SMILESCC[N+](CC)(CCOC(=O)c1ccc(N)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O4/c1-3-23(4-2,14-16-5-10-19-20(13-16)27-15-26-19)11-12-25-21(24)17-6-8-18(22)9-7-17/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H-,22,24)/p+1
InChIKeyWKYGUVMDHRHPHL-UHFFFAOYSA-O
MW371.46 g/mol
LogP3.21
Rot. Bonds8

About 2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium

2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium (PubChem CID 172645891) has the molecular formula C21H27N2O4+ and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium.

Molecular Properties

Compound Name2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium
PubChem CID172645891
Molecular FormulaC21H27N2O4+
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium
SMILESCC[N+](CC)(CCOC(=O)c1ccc(N)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O4/c1-3-23(4-2,14-16-5-10-19-20(13-16)27-15-26-19)11-12-25-21(24)17-6-8-18(22)9-7-17/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H-,22,24)/p+1
InChIKeyWKYGUVMDHRHPHL-UHFFFAOYSA-O
XLogP3.21
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminobenzoyl)oxyethyl-triethylazanium
CID 24837881
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate
CID 3806623
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate
CID 167442601
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl 4-aminobenzoate
CID 65445543
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
N-(4-aminophenyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 28894383
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium?
The IUPAC name of 2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium (CID 172645891) is 2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium.
What is the SMILES notation for 2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium?
The canonical SMILES for 2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium is CC[N+](CC)(CCOC(=O)c1ccc(N)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium?
The InChIKey is WKYGUVMDHRHPHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O4/c1-3-23(4-2,14-16-5-10-19-20(13-16)27-15-26-19)11-12-25-21(24)17-6-8-18(22)9-7-17/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H-,22,24)/p+1.
What are the key properties of 2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium?
2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium has a molecular weight of 371.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobenzoyl)oxyethyl-(1,3-benzodioxol-5-ylmethyl)-diethylazanium is sourced from PubChem (CID 172645891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).