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

C22H25ClFN3O3 — CID 39052289

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25ClFN3O3/c23-19-13-16(14-20-22(19)30-12-11-29-20)15-21(28)25-5-6-26-7-9-27(10-8-26)18-3-1-17(24)2-4-18/h1-4,13-14H,5-12,15H2,(H,25,28)
InChIKeyNGJXWJGWPVNMDF-UHFFFAOYSA-N
MW433.91 g/mol
LogP2.73
Rot. Bonds6

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

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide (PubChem CID 39052289) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
PubChem CID39052289
Molecular FormulaC22H25ClFN3O3
Molecular Weight433.91 g/mol
Exact Mass433.16
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25ClFN3O3/c23-19-13-16(14-20-22(19)30-12-11-29-20)15-21(28)25-5-6-26-7-9-27(10-8-26)18-3-1-17(24)2-4-18/h1-4,13-14H,5-12,15H2,(H,25,28)
InChIKeyNGJXWJGWPVNMDF-UHFFFAOYSA-N
XLogP2.73
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55931812
2-(4-fluorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 42266590
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 42266990
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55742143
2-(4-aminophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 119902192
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 35418335
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 42266624
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266374
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(4-fluorophenyl)sulfanylpropyl]acetamide
CID 55450580
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(4-sulfamoylphenyl)acetamide
CID 56546152

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide (CID 39052289) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
The InChIKey is NGJXWJGWPVNMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c23-19-13-16(14-20-22(19)30-12-11-29-20)15-21(28)25-5-6-26-7-9-27(10-8-26)18-3-1-17(24)2-4-18/h1-4,13-14H,5-12,15H2,(H,25,28).
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide has a molecular weight of 433.91 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 39052289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).