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

C22H24Cl2N2O4 — CID 163327107

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
SMILESClc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C20H22Cl2N2.C2H2O4/c21-19-9-8-18(15-20(19)22)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)/b7-4+;
InChIKeyIKYOCMJFNMUHSJ-KQGICBIGSA-N
MW451.35 g/mol
LogP3.98
Rot. Bonds5

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

1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid (PubChem CID 163327107) has the molecular formula C22H24Cl2N2O4 and a molecular weight of 451.35 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
PubChem CID163327107
Molecular FormulaC22H24Cl2N2O4
Molecular Weight451.35 g/mol
Exact Mass450.11
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
SMILESClc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C20H22Cl2N2.C2H2O4/c21-19-9-8-18(15-20(19)22)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)/b7-4+;
InChIKeyIKYOCMJFNMUHSJ-KQGICBIGSA-N
XLogP3.98
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.98
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
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 171151229
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide
CID 68884586
2-ethoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327109
1-(naphthalen-2-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377016
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
oxalic acid;1-phenyl-4-(3-phenylprop-2-enyl)piperazine
CID 171151210
(2,6-dichloro-4-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78768431
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid (CID 163327107) is 1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid is Clc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid?
The InChIKey is IKYOCMJFNMUHSJ-KQGICBIGSA-N. The full InChI is InChI=1S/C20H22Cl2N2.C2H2O4/c21-19-9-8-18(15-20(19)22)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)/b7-4+;.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid?
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid has a molecular weight of 451.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid is sourced from PubChem (CID 163327107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).