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

C26H34BrN3O5 — CID 17366673

IUPAC1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCN(C2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H32BrN3O.C2H2O4/c1-29-24-8-7-22(25)17-21(24)19-27-13-15-28(16-14-27)23-9-11-26(12-10-23)18-20-5-3-2-4-6-20;3-1(4)2(5)6/h2-8,17,23H,9-16,18-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyKGSKOUDKDNIDKC-UHFFFAOYSA-N
MW548.48 g/mol
LogP3.40
Rot. Bonds6

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

1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17366673) has the molecular formula C26H34BrN3O5 and a molecular weight of 548.48 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17366673
Molecular FormulaC26H34BrN3O5
Molecular Weight548.48 g/mol
Exact Mass547.17
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCN(C2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H32BrN3O.C2H2O4/c1-29-24-8-7-22(25)17-21(24)19-27-13-15-28(16-14-27)23-9-11-26(12-10-23)18-20-5-3-2-4-6-20;3-1(4)2(5)6/h2-8,17,23H,9-16,18-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyKGSKOUDKDNIDKC-UHFFFAOYSA-N
XLogP3.40
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
1-(1-benzylpiperidin-4-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148359
1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
2-[(5-bromo-2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78950366
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 90486139
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]piperidine
CID 1333767
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-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid (CID 17366673) is 1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(Br)cc1CN1CCN(C2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is KGSKOUDKDNIDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O.C2H2O4/c1-29-24-8-7-22(25)17-21(24)19-27-13-15-28(16-14-27)23-9-11-26(12-10-23)18-20-5-3-2-4-6-20;3-1(4)2(5)6/h2-8,17,23H,9-16,18-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid?
1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 548.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).