4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride

C26H34ClN3O3 — CID 24748804

IUPAC4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride
SMILESCc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1.Cl
InChIInChI=1S/C26H33N3O3.ClH/c1-21-6-8-22(9-7-21)26(31)28-17-18-29(25(30)20-28)23-10-12-24(13-11-23)32-19-5-16-27-14-3-2-4-15-27;/h6-13H,2-5,14-20H2,1H3;1H
InChIKeyQBEYTQZMQMRCRI-UHFFFAOYSA-N
MW472.03 g/mol
LogP4.16
Rot. Bonds7

About 4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride

4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride (PubChem CID 24748804) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride
PubChem CID24748804
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC Name4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride
SMILESCc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1.Cl
InChIInChI=1S/C26H33N3O3.ClH/c1-21-6-8-22(9-7-21)26(31)28-17-18-29(25(30)20-28)23-10-12-24(13-11-23)32-19-5-16-27-14-3-2-4-15-27;/h6-13H,2-5,14-20H2,1H3;1H
InChIKeyQBEYTQZMQMRCRI-UHFFFAOYSA-N
XLogP4.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride?
The IUPAC name of 4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride (CID 24748804) is 4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride.
What is the SMILES notation for 4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride?
The canonical SMILES for 4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride is Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1.Cl.
What is the InChIKey of 4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride?
The InChIKey is QBEYTQZMQMRCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3.ClH/c1-21-6-8-22(9-7-21)26(31)28-17-18-29(25(30)20-28)23-10-12-24(13-11-23)32-19-5-16-27-14-3-2-4-15-27;/h6-13H,2-5,14-20H2,1H3;1H.
What are the key properties of 4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride?
4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride has a molecular weight of 472.03 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 24748804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).