(4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid

C26H32ClN3O6 — CID 645607

IUPAC(4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
SMILESO=C(C1CCN(Cc2cc(Cl)ccc2O)CC1)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H30ClN3O2.C2H2O4/c25-22-6-7-23(29)21(16-22)18-26-10-8-20(9-11-26)24(30)28-14-12-27(13-15-28)17-19-4-2-1-3-5-19;3-1(4)2(5)6/h1-7,16,20,29H,8-15,17-18H2;(H,3,4)(H,5,6)
InChIKeyOTZCEMSKZXEDEO-UHFFFAOYSA-N
MW518.01 g/mol
LogP2.76
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid

(4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid (PubChem CID 645607) has the molecular formula C26H32ClN3O6 and a molecular weight of 518.01 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
PubChem CID645607
Molecular FormulaC26H32ClN3O6
Molecular Weight518.01 g/mol
Exact Mass517.20
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
SMILESO=C(C1CCN(Cc2cc(Cl)ccc2O)CC1)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H30ClN3O2.C2H2O4/c25-22-6-7-23(29)21(16-22)18-26-10-8-20(9-11-26)24(30)28-14-12-27(13-15-28)17-19-4-2-1-3-5-19;3-1(4)2(5)6/h1-7,16,20,29H,8-15,17-18H2;(H,3,4)(H,5,6)
InChIKeyOTZCEMSKZXEDEO-UHFFFAOYSA-N
XLogP2.76
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid (CID 645607) is (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid is O=C(C1CCN(Cc2cc(Cl)ccc2O)CC1)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
The InChIKey is OTZCEMSKZXEDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2.C2H2O4/c25-22-6-7-23(29)21(16-22)18-26-10-8-20(9-11-26)24(30)28-14-12-27(13-15-28)17-19-4-2-1-3-5-19;3-1(4)2(5)6/h1-7,16,20,29H,8-15,17-18H2;(H,3,4)(H,5,6).
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
(4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid has a molecular weight of 518.01 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 645607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).