[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium

C18H20ClN2O4+ — CID 9252392

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium
SMILESC[NH+](CCOc1ccc(Cl)cc1)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19ClN2O4/c1-21(8-9-23-15-5-2-13(19)3-6-15)11-18(22)20-14-4-7-16-17(10-14)25-12-24-16/h2-7,10H,8-9,11-12H2,1H3,(H,20,22)/p+1
InChIKeyNXYDWFAKMVCWOI-UHFFFAOYSA-O
MW363.82 g/mol
LogP1.60
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium (PubChem CID 9252392) has the molecular formula C18H20ClN2O4+ and a molecular weight of 363.82 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium
PubChem CID9252392
Molecular FormulaC18H20ClN2O4+
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium
SMILESC[NH+](CCOc1ccc(Cl)cc1)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19ClN2O4/c1-21(8-9-23-15-5-2-13(19)3-6-15)11-18(22)20-14-4-7-16-17(10-14)25-12-24-16/h2-7,10H,8-9,11-12H2,1H3,(H,20,22)/p+1
InChIKeyNXYDWFAKMVCWOI-UHFFFAOYSA-O
XLogP1.60
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
2-(4-chlorophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9252388
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[2-(4-chlorophenoxy)ethyl-methylamino]acetamide
CID 24506838
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2449031
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057833
2-(4-chlorophenoxy)ethyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8676736
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797463
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2356434
(2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium
CID 9196894
N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9313911
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
CID 2605671
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797925

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium (CID 9252392) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium is C[NH+](CCOc1ccc(Cl)cc1)CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium?
The InChIKey is NXYDWFAKMVCWOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClN2O4/c1-21(8-9-23-15-5-2-13(19)3-6-15)11-18(22)20-14-4-7-16-17(10-14)25-12-24-16/h2-7,10H,8-9,11-12H2,1H3,(H,20,22)/p+1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium has a molecular weight of 363.82 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium is sourced from PubChem (CID 9252392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).