1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid

C24H30BrN3O4 — CID 17369209

IUPAC1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
SMILESBrc1ccccc1CN1CCC(N2CCN(c3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H28BrN3.C2H2O4/c23-22-9-5-4-6-19(22)18-24-12-10-21(11-13-24)26-16-14-25(15-17-26)20-7-2-1-3-8-20;3-1(4)2(5)6/h1-9,21H,10-18H2;(H,3,4)(H,5,6)
InChIKeyVWTXOQSXRPVXTN-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.39
Rot. Bonds4

About 1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid

1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid (PubChem CID 17369209) has the molecular formula C24H30BrN3O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is 1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
PubChem CID17369209
Molecular FormulaC24H30BrN3O4
Molecular Weight504.43 g/mol
Exact Mass503.14
IUPAC Name1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
SMILESBrc1ccccc1CN1CCC(N2CCN(c3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H28BrN3.C2H2O4/c23-22-9-5-4-6-19(22)18-24-12-10-21(11-13-24)26-16-14-25(15-17-26)20-7-2-1-3-8-20;3-1(4)2(5)6/h1-9,21H,10-18H2;(H,3,4)(H,5,6)
InChIKeyVWTXOQSXRPVXTN-UHFFFAOYSA-N
XLogP3.39
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 90483831
1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369313
1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 2880126
oxalic acid;1-phenyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazine
CID 2912739
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369760
oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine
CID 90484045
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
4-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]morpholine
CID 63170781
(3S,5S)-1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-3,5-dimethylpiperidine
CID 7026651
1-[(2-chlorophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 17366702

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid?
The IUPAC name of 1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid (CID 17369209) is 1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid.
What is the SMILES notation for 1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid?
The canonical SMILES for 1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid is Brc1ccccc1CN1CCC(N2CCN(c3ccccc3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid?
The InChIKey is VWTXOQSXRPVXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3.C2H2O4/c23-22-9-5-4-6-19(22)18-24-12-10-21(11-13-24)26-16-14-25(15-17-26)20-7-2-1-3-8-20;3-1(4)2(5)6/h1-9,21H,10-18H2;(H,3,4)(H,5,6).
What are the key properties of 1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid?
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid has a molecular weight of 504.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid is sourced from PubChem (CID 17369209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).