2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride

C18H19ClF2N2O4 — CID 119801304

IUPAC2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride
SMILESCN(Cc1cc2c(cc1OC(F)F)OCO2)C(=O)Cc1ccc(N)cc1.Cl
InChIInChI=1S/C18H18F2N2O4.ClH/c1-22(17(23)6-11-2-4-13(21)5-3-11)9-12-7-15-16(25-10-24-15)8-14(12)26-18(19)20;/h2-5,7-8,18H,6,9-10,21H2,1H3;1H
InChIKeyJVHSDOZCIDIUAL-UHFFFAOYSA-N
MW400.81 g/mol
LogP3.22
Rot. Bonds6

About 2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride

2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride (PubChem CID 119801304) has the molecular formula C18H19ClF2N2O4 and a molecular weight of 400.81 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride
PubChem CID119801304
Molecular FormulaC18H19ClF2N2O4
Molecular Weight400.81 g/mol
Exact Mass400.10
IUPAC Name2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride
SMILESCN(Cc1cc2c(cc1OC(F)F)OCO2)C(=O)Cc1ccc(N)cc1.Cl
InChIInChI=1S/C18H18F2N2O4.ClH/c1-22(17(23)6-11-2-4-13(21)5-3-11)9-12-7-15-16(25-10-24-15)8-14(12)26-18(19)20;/h2-5,7-8,18H,6,9-10,21H2,1H3;1H
InChIKeyJVHSDOZCIDIUAL-UHFFFAOYSA-N
XLogP3.22
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide
CID 119333708
4-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119333735
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119333699
(2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide
CID 119333716
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119333711
3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid
CID 119138110
(2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride
CID 120794725
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 119333712
4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid
CID 119138111
2-(4-aminophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 119682696
2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid
CID 122039904
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-2-(4-sulfamoylphenyl)acetamide
CID 56550038

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride (CID 119801304) is 2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride is CN(Cc1cc2c(cc1OC(F)F)OCO2)C(=O)Cc1ccc(N)cc1.Cl.
What is the InChIKey of 2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride?
The InChIKey is JVHSDOZCIDIUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4.ClH/c1-22(17(23)6-11-2-4-13(21)5-3-11)9-12-7-15-16(25-10-24-15)8-14(12)26-18(19)20;/h2-5,7-8,18H,6,9-10,21H2,1H3;1H.
What are the key properties of 2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride?
2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride has a molecular weight of 400.81 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 119801304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).