1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid

C22H26N2O4 — CID 171151283

IUPAC1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
SMILESC(=Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H24N2.C2H2O4/c1-3-8-19(9-4-1)12-7-13-21-14-16-22(17-15-21)18-20-10-5-2-6-11-20;3-1(4)2(5)6/h1-12H,13-18H2;(H,3,4)(H,5,6)
InChIKeyRGMBBBQWNMVDOI-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.67
Rot. Bonds5

About 1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid

1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid (PubChem CID 171151283) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
PubChem CID171151283
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
SMILESC(=Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H24N2.C2H2O4/c1-3-8-19(9-4-1)12-7-13-21-14-16-22(17-15-21)18-20-10-5-2-6-11-20;3-1(4)2(5)6/h1-12H,13-18H2;(H,3,4)(H,5,6)
InChIKeyRGMBBBQWNMVDOI-UHFFFAOYSA-N
XLogP2.67
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.67
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

oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
CID 163327121
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327107
oxalic acid;1-phenyl-4-(3-phenylprop-2-enyl)piperazine
CID 171151210
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
CID 8544540
1-[(E)-3-phenylprop-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1067952
1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 2838695
2-ethoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327109

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid?
The IUPAC name of 1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid (CID 171151283) is 1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid.
What is the SMILES notation for 1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid?
The canonical SMILES for 1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid is C(=Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid?
The InChIKey is RGMBBBQWNMVDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2.C2H2O4/c1-3-8-19(9-4-1)12-7-13-21-14-16-22(17-15-21)18-20-10-5-2-6-11-20;3-1(4)2(5)6/h1-12H,13-18H2;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid?
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid has a molecular weight of 382.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid is sourced from PubChem (CID 171151283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).