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

C22H27BrN2O6 — CID 17367371

IUPAC4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCCOc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25BrN2O2.C2H2O4/c1-2-25-19-6-3-16(4-7-19)14-22-9-11-23(12-10-22)15-17-13-18(21)5-8-20(17)24;3-1(4)2(5)6/h3-8,13,24H,2,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyPPWXZVJTFIVZOS-UHFFFAOYSA-N
MW495.37 g/mol
LogP3.03
Rot. Bonds6

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

4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid (PubChem CID 17367371) has the molecular formula C22H27BrN2O6 and a molecular weight of 495.37 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
PubChem CID17367371
Molecular FormulaC22H27BrN2O6
Molecular Weight495.37 g/mol
Exact Mass494.11
IUPAC Name4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCCOc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25BrN2O2.C2H2O4/c1-2-25-19-6-3-16(4-7-19)14-22-9-11-23(12-10-22)15-17-13-18(21)5-8-20(17)24;3-1(4)2(5)6/h3-8,13,24H,2,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyPPWXZVJTFIVZOS-UHFFFAOYSA-N
XLogP3.03
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 53.03
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

1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
2-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenol
CID 1371281
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367362
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
4-bromo-2-[(4-cyclohexylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 2886476
1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 90486139
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17365974

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The IUPAC name of 4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid (CID 17367371) is 4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid.
What is the SMILES notation for 4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The canonical SMILES for 4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid is CCOc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The InChIKey is PPWXZVJTFIVZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2.C2H2O4/c1-2-25-19-6-3-16(4-7-19)14-22-9-11-23(12-10-22)15-17-13-18(21)5-8-20(17)24;3-1(4)2(5)6/h3-8,13,24H,2,9-12,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid has a molecular weight of 495.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid is sourced from PubChem (CID 17367371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).