[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid

C19H20BrN3O5 — CID 17366501

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccncc1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C17H18BrN3O.C2H2O4/c18-16-4-2-1-3-15(16)13-20-9-11-21(12-10-20)17(22)14-5-7-19-8-6-14;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyRRUFRZYLRUDFRF-UHFFFAOYSA-N
MW450.29 g/mol
LogP1.96
Rot. Bonds3

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid (PubChem CID 17366501) has the molecular formula C19H20BrN3O5 and a molecular weight of 450.29 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
PubChem CID17366501
Molecular FormulaC19H20BrN3O5
Molecular Weight450.29 g/mol
Exact Mass449.06
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccncc1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C17H18BrN3O.C2H2O4/c18-16-4-2-1-3-15(16)13-20-9-11-21(12-10-20)17(22)14-5-7-19-8-6-14;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyRRUFRZYLRUDFRF-UHFFFAOYSA-N
XLogP1.96
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 51.96
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

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1112858
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 18135238
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone
CID 19333492
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
CID 19333506
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
CID 17366428
1-[(2-bromophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17367315

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid (CID 17366501) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccncc1)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid?
The InChIKey is RRUFRZYLRUDFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O.C2H2O4/c18-16-4-2-1-3-15(16)13-20-9-11-21(12-10-20)17(22)14-5-7-19-8-6-14;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6).
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid has a molecular weight of 450.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid is sourced from PubChem (CID 17366501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).