2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide

C21H23ClFN3O3 — CID 9044678

IUPAC2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1)Nc1cccc(F)c1
InChIInChI=1S/C21H23ClFN3O3/c22-18-10-15(11-19-21(18)29-9-8-28-19)13-25-4-6-26(7-5-25)14-20(27)24-17-3-1-2-16(23)12-17/h1-3,10-12H,4-9,13-14H2,(H,24,27)
InChIKeyNBBTZYHVILAWSY-UHFFFAOYSA-N
MW419.88 g/mol
LogP3.01
Rot. Bonds5

About 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 9044678) has the molecular formula C21H23ClFN3O3 and a molecular weight of 419.88 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID9044678
Molecular FormulaC21H23ClFN3O3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Name2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1)Nc1cccc(F)c1
InChIInChI=1S/C21H23ClFN3O3/c22-18-10-15(11-19-21(18)29-9-8-28-19)13-25-4-6-26(7-5-25)14-20(27)24-17-3-1-2-16(23)12-17/h1-3,10-12H,4-9,13-14H2,(H,24,27)
InChIKeyNBBTZYHVILAWSY-UHFFFAOYSA-N
XLogP3.01
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
N-(3-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17451461
N-[(4-chlorophenyl)methyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433477
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9258950
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
CID 171704634
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 9402596
N-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetamide
CID 8711083
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 29351787
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195442
N-(3-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4824691
N-(2,5-dichlorophenyl)-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195718

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide (CID 9044678) is 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide is O=C(CN1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1)Nc1cccc(F)c1.
What is the InChIKey of 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is NBBTZYHVILAWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3/c22-18-10-15(11-19-21(18)29-9-8-28-19)13-25-4-6-26(7-5-25)14-20(27)24-17-3-1-2-16(23)12-17/h1-3,10-12H,4-9,13-14H2,(H,24,27).
What are the key properties of 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 419.88 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 9044678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).