1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid

C22H24F2N2O4 — CID 2838695

IUPAC1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
SMILESFc1ccc(CN2CCN(CC=Cc3ccccc3)CC2)c(F)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H22F2N2.C2H2O4/c21-19-9-8-18(20(22)15-19)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17;3-1(4)2(5)6/h1-9,15H,10-14,16H2;(H,3,4)(H,5,6)
InChIKeyINCGJIGVKXADTO-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.95
Rot. Bonds5

About 1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid

1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid (PubChem CID 2838695) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
PubChem CID2838695
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
SMILESFc1ccc(CN2CCN(CC=Cc3ccccc3)CC2)c(F)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H22F2N2.C2H2O4/c21-19-9-8-18(20(22)15-19)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17;3-1(4)2(5)6/h1-9,15H,10-14,16H2;(H,3,4)(H,5,6)
InChIKeyINCGJIGVKXADTO-UHFFFAOYSA-N
XLogP2.95
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
CID 163327121
2,4-difluoro-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]benzamide
CID 51192228
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
oxalic acid;1-phenyl-4-(3-phenylprop-2-enyl)piperazine
CID 171151210
1-(2,5-difluorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 19683012
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327107
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
N-(5-fluoro-2-methylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 18084912
1-[(2-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377377
N-(4-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 6470321

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid (CID 2838695) is 1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid is Fc1ccc(CN2CCN(CC=Cc3ccccc3)CC2)c(F)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid?
The InChIKey is INCGJIGVKXADTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2.C2H2O4/c21-19-9-8-18(20(22)15-19)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17;3-1(4)2(5)6/h1-9,15H,10-14,16H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid?
1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid has a molecular weight of 418.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid is sourced from PubChem (CID 2838695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).