4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid

C22H27BrN2O7 — CID 17367370

IUPAC4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25BrN2O3.C2H2O4/c1-25-19-6-3-15(11-20(19)26-2)13-22-7-9-23(10-8-22)14-16-12-17(21)4-5-18(16)24;3-1(4)2(5)6/h3-6,11-12,24H,7-10,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUAAMXQDZFPSHOR-UHFFFAOYSA-N
MW511.37 g/mol
LogP2.65
Rot. Bonds6

About 4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid

4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid (PubChem CID 17367370) has the molecular formula C22H27BrN2O7 and a molecular weight of 511.37 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
PubChem CID17367370
Molecular FormulaC22H27BrN2O7
Molecular Weight511.37 g/mol
Exact Mass510.10
IUPAC Name4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25BrN2O3.C2H2O4/c1-25-19-6-3-15(11-20(19)26-2)13-22-7-9-23(10-8-22)14-16-12-17(21)4-5-18(16)24;3-1(4)2(5)6/h3-6,11-12,24H,7-10,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUAAMXQDZFPSHOR-UHFFFAOYSA-N
XLogP2.65
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid with MolForge

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Related Compounds

1-(3,4-Dimethoxy-benzyl)-4-(2-fluoro-benzyl)-piperazine
CID 17366976
1-(3,4-Dimethoxy-benzyl)-4-(3-fluoro-benzyl)-piperazine
CID 17367298
1-(4-Bromo-benzyl)-4-(2,3,4-trimethoxy-benzyl)-piperazine
CID 24761103
Cambridge id 5421389
CID 782430
Cambridge id 5428453
CID 783275
4-Bromo-2-[(4-ethyl-1-piperazinyl)methyl]-6-methoxyphenol
CID 783416
1-(3-bromo-4-methoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]methanamine;oxalic acid
CID 16195200
1-(3-Bromo-benzyl)-4-(2,3-dimethoxy-benzyl)-piperazine
CID 17367319
(2-Bromo-benzyl)-(2,3-dimethoxy-benzyl)-amine
CID 24747080
4-Bromo-2-methoxy-6-{[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]methyl}phenol
CID 5721683
[4-[(5-Bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone;oxalic acid
CID 16192699
1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]methanamine;oxalic acid
CID 16195180

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The IUPAC name of 4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid (CID 17367370) is 4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid.
What is the SMILES notation for 4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The canonical SMILES for 4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid is COc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The InChIKey is UAAMXQDZFPSHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3.C2H2O4/c1-25-19-6-3-15(11-20(19)26-2)13-22-7-9-23(10-8-22)14-16-12-17(21)4-5-18(16)24;3-1(4)2(5)6/h3-6,11-12,24H,7-10,13-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid has a molecular weight of 511.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid is sourced from PubChem (CID 17367370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).