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

C24H30ClN3O2 — CID 645608

IUPAC(4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2cc(Cl)ccc2O)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30ClN3O2/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/h1-7,16,20,29H,8-15,17-18H2
InChIKeyOPKYLRNAMYLNOA-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.60
Rot. Bonds5

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

(4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone (PubChem CID 645608) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone
PubChem CID645608
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2cc(Cl)ccc2O)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30ClN3O2/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/h1-7,16,20,29H,8-15,17-18H2
InChIKeyOPKYLRNAMYLNOA-UHFFFAOYSA-N
XLogP3.60
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone (CID 645608) is (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone is O=C(C1CCN(Cc2cc(Cl)ccc2O)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone?
The InChIKey is OPKYLRNAMYLNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/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/h1-7,16,20,29H,8-15,17-18H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]methanone has a molecular weight of 427.98 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 645608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).