2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone

C20H21FN2O3 — CID 75405673

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCC(Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2O3/c21-15-2-4-16(5-3-15)22-17-7-9-23(10-8-17)20(24)12-14-1-6-18-19(11-14)26-13-25-18/h1-6,11,17,22H,7-10,12-13H2
InChIKeyZCCLHDXGGRFUBV-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.20
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone (PubChem CID 75405673) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
PubChem CID75405673
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCC(Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2O3/c21-15-2-4-16(5-3-15)22-17-7-9-23(10-8-17)20(24)12-14-1-6-18-19(11-14)26-13-25-18/h1-6,11,17,22H,7-10,12-13H2
InChIKeyZCCLHDXGGRFUBV-UHFFFAOYSA-N
XLogP3.20
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone 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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022043
4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 5302088
2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56715583
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42767021
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
CID 127300785
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone (CID 75405673) is 2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCC(Nc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone?
The InChIKey is ZCCLHDXGGRFUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-15-2-4-16(5-3-15)22-17-7-9-23(10-8-17)20(24)12-14-1-6-18-19(11-14)26-13-25-18/h1-6,11,17,22H,7-10,12-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone has a molecular weight of 356.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone is sourced from PubChem (CID 75405673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).