3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride

C20H23ClFN3O2 — CID 120608667

IUPAC3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O2.ClH/c21-17-8-5-16(6-9-17)20(26)24-13-11-23(12-14-24)19(25)10-7-15-3-1-2-4-18(15)22;/h1-6,8-9H,7,10-14,22H2;1H
InChIKeySBNZEIGFTYVSJW-UHFFFAOYSA-N
MW391.87 g/mol
LogP2.75
Rot. Bonds4

About 3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride

3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 120608667) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID120608667
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O2.ClH/c21-17-8-5-16(6-9-17)20(26)24-13-11-23(12-14-24)19(25)10-7-15-3-1-2-4-18(15)22;/h1-6,8-9H,7,10-14,22H2;1H
InChIKeySBNZEIGFTYVSJW-UHFFFAOYSA-N
XLogP2.75
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120608110
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
4-[3-(2-aminophenyl)propanoyl]-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 120608383
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 120608216
3-(2-fluorophenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110603269
3-(2-aminophenyl)-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 120610859
1-[1-[3-(2-aminophenyl)propanoyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 120609351
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 38388235
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 120612307
3-(2-aminophenyl)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 120607548
3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120612183

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 120608667) is 3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride is Cl.Nc1ccccc1CCC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is SBNZEIGFTYVSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2.ClH/c21-17-8-5-16(6-9-17)20(26)24-13-11-23(12-14-24)19(25)10-7-15-3-1-2-4-18(15)22;/h1-6,8-9H,7,10-14,22H2;1H.
What are the key properties of 3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 391.87 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120608667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).