2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide

C22H26FN3O3 — CID 8559413

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccccc1F)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26FN3O3/c1-24(14-18-4-2-3-5-19(18)23)22(27)15-26-10-8-25(9-11-26)13-17-6-7-20-21(12-17)29-16-28-20/h2-7,12H,8-11,13-16H2,1H3
InChIKeyUFOUPBZNVNWBFT-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.33
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 8559413) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
PubChem CID8559413
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccccc1F)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26FN3O3/c1-24(14-18-4-2-3-5-19(18)23)22(27)15-26-10-8-25(9-11-26)13-17-6-7-20-21(12-17)29-16-28-20/h2-7,12H,8-11,13-16H2,1H3
InChIKeyUFOUPBZNVNWBFT-UHFFFAOYSA-N
XLogP2.33
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8531374
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8531367
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8531578
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001489
N-[(2-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 8997704
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 60538231
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide
CID 42858775
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 1072399

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide (CID 8559413) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide is CN(Cc1ccccc1F)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is UFOUPBZNVNWBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-24(14-18-4-2-3-5-19(18)23)22(27)15-26-10-8-25(9-11-26)13-17-6-7-20-21(12-17)29-16-28-20/h2-7,12H,8-11,13-16H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 399.47 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8559413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).