4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid

C21H25BrN2O6 — CID 17367362

IUPAC4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCOc1ccccc1CN1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H23BrN2O2.C2H2O4/c1-24-19-5-3-2-4-15(19)13-21-8-10-22(11-9-21)14-16-12-17(20)6-7-18(16)23;3-1(4)2(5)6/h2-7,12,23H,8-11,13-14H2,1H3;(H,3,4)(H,5,6)
InChIKeySDBKQKXZCQLUJB-UHFFFAOYSA-N
MW481.34 g/mol
LogP2.64
Rot. Bonds5

About 4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid

4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid (PubChem CID 17367362) has the molecular formula C21H25BrN2O6 and a molecular weight of 481.34 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
PubChem CID17367362
Molecular FormulaC21H25BrN2O6
Molecular Weight481.34 g/mol
Exact Mass480.09
IUPAC Name4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCOc1ccccc1CN1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H23BrN2O2.C2H2O4/c1-24-19-5-3-2-4-15(19)13-21-8-10-22(11-9-21)14-16-12-17(20)6-7-18(16)23;3-1(4)2(5)6/h2-7,12,23H,8-11,13-14H2,1H3;(H,3,4)(H,5,6)
InChIKeySDBKQKXZCQLUJB-UHFFFAOYSA-N
XLogP2.64
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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
CID 1371435
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148381
4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148389
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366673
4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367371
4-bromo-2-[[(2-methoxyphenyl)methylamino]methyl]phenol
CID 45029997

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The IUPAC name of 4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid (CID 17367362) is 4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid.
What is the SMILES notation for 4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The canonical SMILES for 4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid is COc1ccccc1CN1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The InChIKey is SDBKQKXZCQLUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2.C2H2O4/c1-24-19-5-3-2-4-15(19)13-21-8-10-22(11-9-21)14-16-12-17(20)6-7-18(16)23;3-1(4)2(5)6/h2-7,12,23H,8-11,13-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid has a molecular weight of 481.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid is sourced from PubChem (CID 17367362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).