2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide

C27H29FN2O4 — CID 42500658

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide
SMILESCCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1cccc(F)c1C
InChIInChI=1S/C27H29FN2O4/c1-4-30(5-2)15-21-13-19(20-10-12-25-26(14-20)34-17-33-25)9-11-24(21)32-16-27(31)29-23-8-6-7-22(28)18(23)3/h6-14H,4-5,15-17H2,1-3H3,(H,29,31)
InChIKeyUAROBXWHNUMLRD-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.39
Rot. Bonds9

About 2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide

2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide (PubChem CID 42500658) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide
PubChem CID42500658
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide
SMILESCCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1cccc(F)c1C
InChIInChI=1S/C27H29FN2O4/c1-4-30(5-2)15-21-13-19(20-10-12-25-26(14-20)34-17-33-25)9-11-24(21)32-16-27(31)29-23-8-6-7-22(28)18(23)3/h6-14H,4-5,15-17H2,1-3H3,(H,29,31)
InChIKeyUAROBXWHNUMLRD-UHFFFAOYSA-N
XLogP5.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide
CID 45225262
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-fluorophenoxy)acetamide
CID 8571260
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 1080255
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoate
CID 17310220
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695
2-(2,3-dimethylphenoxy)-N-(2-fluorophenyl)acetamide
CID 720662
2-[4-(1,3-benzodioxol-5-yl)-6-oxopyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 30935496
N-(1,3-benzodioxol-5-yl)-2-(2-propoxyphenoxy)acetamide
CID 7730837
N-[3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-2-methylphenyl]cyclopropanecarboxamide
CID 46761205
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide (CID 42500658) is 2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide is CCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1cccc(F)c1C.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide?
The InChIKey is UAROBXWHNUMLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-4-30(5-2)15-21-13-19(20-10-12-25-26(14-20)34-17-33-25)9-11-24(21)32-16-27(31)29-23-8-6-7-22(28)18(23)3/h6-14H,4-5,15-17H2,1-3H3,(H,29,31).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide?
2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide has a molecular weight of 464.54 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-(diethylaminomethyl)phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 42500658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).