1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone

C24H30FN3O3 — CID 46666000

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone
SMILESCCOc1ccc(CN(C)CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1
InChIInChI=1S/C24H30FN3O3/c1-4-31-21-8-5-19(6-9-21)16-26(3)17-24(30)28-13-11-27(12-14-28)23-10-7-20(18(2)29)15-22(23)25/h5-10,15H,4,11-14,16-17H2,1-3H3
InChIKeyNUIWONDNKQXEQO-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.21
Rot. Bonds8

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone (PubChem CID 46666000) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone
PubChem CID46666000
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone
SMILESCCOc1ccc(CN(C)CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1
InChIInChI=1S/C24H30FN3O3/c1-4-31-21-8-5-19(6-9-21)16-26(3)17-24(30)28-13-11-27(12-14-28)23-10-7-20(18(2)29)15-22(23)25/h5-10,15H,4,11-14,16-17H2,1-3H3
InChIKeyNUIWONDNKQXEQO-UHFFFAOYSA-N
XLogP3.21
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone (CID 46666000) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone is CCOc1ccc(CN(C)CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone?
The InChIKey is NUIWONDNKQXEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-4-31-21-8-5-19(6-9-21)16-26(3)17-24(30)28-13-11-27(12-14-28)23-10-7-20(18(2)29)15-22(23)25/h5-10,15H,4,11-14,16-17H2,1-3H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone has a molecular weight of 427.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 46666000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).