(4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium

C21H27FN3O2+ — CID 8593037

IUPAC(4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(N2CCN(C(=O)C[NH+](C)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H26FN3O2/c1-23(15-17-3-5-18(22)6-4-17)16-21(26)25-13-11-24(12-14-25)19-7-9-20(27-2)10-8-19/h3-10H,11-16H2,1-2H3/p+1
InChIKeyBKYIBTGTCXXFJM-UHFFFAOYSA-O
MW372.46 g/mol
LogP1.20
Rot. Bonds6

About (4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium

(4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium (PubChem CID 8593037) has the molecular formula C21H27FN3O2+ and a molecular weight of 372.46 g/mol. Its IUPAC name is (4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
PubChem CID8593037
Molecular FormulaC21H27FN3O2+
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name(4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(N2CCN(C(=O)C[NH+](C)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H26FN3O2/c1-23(15-17-3-5-18(22)6-4-17)16-21(26)25-13-11-24(12-14-25)19-7-9-20(27-2)10-8-19/h3-10H,11-16H2,1-2H3/p+1
InChIKeyBKYIBTGTCXXFJM-UHFFFAOYSA-O
XLogP1.20
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8592107
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
2-(4-fluorophenyl)-1-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37404624
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593005
3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109025121
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 1056337
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9029948
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135600131
4-(4-fluorophenyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 48515379
N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]-4-methoxybenzohydrazide
CID 4528259
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of (4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium (CID 8593037) is (4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for (4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium is COc1ccc(N2CCN(C(=O)C[NH+](C)Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium?
The InChIKey is BKYIBTGTCXXFJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26FN3O2/c1-23(15-17-3-5-18(22)6-4-17)16-21(26)25-13-11-24(12-14-25)19-7-9-20(27-2)10-8-19/h3-10H,11-16H2,1-2H3/p+1.
What are the key properties of (4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium?
(4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium has a molecular weight of 372.46 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8593037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).