4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride

C16H23ClFN3O3 — CID 119291703

IUPAC4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCl.NCCCC(=O)N1CCN(C(=O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O3.ClH/c17-13-3-5-14(6-4-13)23-12-16(22)20-10-8-19(9-11-20)15(21)2-1-7-18;/h3-6H,1-2,7-12,18H2;1H
InChIKeyVCWLDDHAIZVNCZ-UHFFFAOYSA-N
MW359.83 g/mol
LogP1.04
Rot. Bonds6

About 4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride

4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 119291703) has the molecular formula C16H23ClFN3O3 and a molecular weight of 359.83 g/mol. Its IUPAC name is 4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID119291703
Molecular FormulaC16H23ClFN3O3
Molecular Weight359.83 g/mol
Exact Mass359.14
IUPAC Name4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCl.NCCCC(=O)N1CCN(C(=O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O3.ClH/c17-13-3-5-14(6-4-13)23-12-16(22)20-10-8-19(9-11-20)15(21)2-1-7-18;/h3-6H,1-2,7-12,18H2;1H
InChIKeyVCWLDDHAIZVNCZ-UHFFFAOYSA-N
XLogP1.04
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 110817306
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119661488
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666265
1-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119727742
1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone;hydrochloride
CID 119291699
2-[4-(4-fluorobenzoyl)phenoxy]-1-piperazin-1-ylethanone
CID 167771023
2-[4-(3-aminopropyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 170879092
2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 135093803
4-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119887909
4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108569907
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride (CID 119291703) is 4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride is Cl.NCCCC(=O)N1CCN(C(=O)COc2ccc(F)cc2)CC1.
What is the InChIKey of 4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is VCWLDDHAIZVNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3.ClH/c17-13-3-5-14(6-4-13)23-12-16(22)20-10-8-19(9-11-20)15(21)2-1-7-18;/h3-6H,1-2,7-12,18H2;1H.
What are the key properties of 4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride?
4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 359.83 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119291703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).