1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid

C21H24BrFN2O5 — CID 2879260

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCN(Cc2ccccc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H22BrFN2O.C2H2O4/c1-24-19-7-6-17(20)12-16(19)14-23-10-8-22(9-11-23)13-15-4-2-3-5-18(15)21;3-1(4)2(5)6/h2-7,12H,8-11,13-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyYQIRYUWQGNHVFP-UHFFFAOYSA-N
MW483.33 g/mol
LogP3.07
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid

1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid (PubChem CID 2879260) has the molecular formula C21H24BrFN2O5 and a molecular weight of 483.33 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
PubChem CID2879260
Molecular FormulaC21H24BrFN2O5
Molecular Weight483.33 g/mol
Exact Mass482.09
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCN(Cc2ccccc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H22BrFN2O.C2H2O4/c1-24-19-7-6-17(20)12-16(19)14-23-10-8-22(9-11-23)13-15-4-2-3-5-18(15)21;3-1(4)2(5)6/h2-7,12H,8-11,13-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyYQIRYUWQGNHVFP-UHFFFAOYSA-N
XLogP3.07
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 53.07
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-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367362
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366673
1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine
CID 4085464
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62311881
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1371435
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 90486139

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid (CID 2879260) is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid is COc1ccc(Br)cc1CN1CCN(Cc2ccccc2F)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The InChIKey is YQIRYUWQGNHVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O.C2H2O4/c1-24-19-7-6-17(20)12-16(19)14-23-10-8-22(9-11-23)13-15-4-2-3-5-18(15)21;3-1(4)2(5)6/h2-7,12H,8-11,13-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid has a molecular weight of 483.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2879260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).