(4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid

C25H35N3O4S — CID 22741765

IUPAC(4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid
SMILESCN1CCN(C(=O)C2(Cc3ccccc3)CCNCC2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H27N3O.C7H8O3S/c1-20-11-13-21(14-12-20)17(22)18(7-9-19-10-8-18)15-16-5-3-2-4-6-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,19H,7-15H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyBPHAGBUCTZIYJL-UHFFFAOYSA-N
MW473.64 g/mol
LogP2.61
Rot. Bonds4

About (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid

(4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid (PubChem CID 22741765) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid
PubChem CID22741765
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid
SMILESCN1CCN(C(=O)C2(Cc3ccccc3)CCNCC2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H27N3O.C7H8O3S/c1-20-11-13-21(14-12-20)17(22)18(7-9-19-10-8-18)15-16-5-3-2-4-6-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,19H,7-15H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyBPHAGBUCTZIYJL-UHFFFAOYSA-N
XLogP2.61
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

(4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 22741766
(4-ethylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 55176815
(1-benzylcyclopropyl)-(3-methylpiperazin-1-yl)methanone
CID 119579725
4-benzylpiperidine-4-carboxylic acid
CID 18365178
(4-benzylpiperazin-1-yl)-(4-propylpiperidin-4-yl)methanone
CID 113231360
benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid
CID 138393666
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120616987
benzene;4-methylbenzenesulfonic acid
CID 22637252
(1-benzylcyclopropyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563003
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665
(4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone
CID 125019565
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid?
The IUPAC name of (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid (CID 22741765) is (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid.
What is the SMILES notation for (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid?
The canonical SMILES for (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid is CN1CCN(C(=O)C2(Cc3ccccc3)CCNCC2)CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid?
The InChIKey is BPHAGBUCTZIYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.C7H8O3S/c1-20-11-13-21(14-12-20)17(22)18(7-9-19-10-8-18)15-16-5-3-2-4-6-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,19H,7-15H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid?
(4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid has a molecular weight of 473.64 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid is sourced from PubChem (CID 22741765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).