1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride

C23H32ClNO — CID 45262131

IUPAC1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride
SMILESCl.c1ccc(CCCCOCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31NO.ClH/c1-3-9-21(10-4-1)11-7-8-18-25-20-23-14-16-24(17-15-23)19-22-12-5-2-6-13-22;/h1-6,9-10,12-13,23H,7-8,11,14-20H2;1H
InChIKeyUKAWJXSMMAIMAA-UHFFFAOYSA-N
MW373.97 g/mol
LogP5.36
Rot. Bonds9

About 1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride

1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride (PubChem CID 45262131) has the molecular formula C23H32ClNO and a molecular weight of 373.97 g/mol. Its IUPAC name is 1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride
PubChem CID45262131
Molecular FormulaC23H32ClNO
Molecular Weight373.97 g/mol
Exact Mass373.22
IUPAC Name1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride
SMILESCl.c1ccc(CCCCOCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31NO.ClH/c1-3-9-21(10-4-1)11-7-8-18-25-20-23-14-16-24(17-15-23)19-22-12-5-2-6-13-22;/h1-6,9-10,12-13,23H,7-8,11,14-20H2;1H
InChIKeyUKAWJXSMMAIMAA-UHFFFAOYSA-N
XLogP5.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.97
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride?
The IUPAC name of 1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride (CID 45262131) is 1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride?
The canonical SMILES for 1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride is Cl.c1ccc(CCCCOCC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride?
The InChIKey is UKAWJXSMMAIMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO.ClH/c1-3-9-21(10-4-1)11-7-8-18-25-20-23-14-16-24(17-15-23)19-22-12-5-2-6-13-22;/h1-6,9-10,12-13,23H,7-8,11,14-20H2;1H.
What are the key properties of 1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride?
1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride has a molecular weight of 373.97 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride is sourced from PubChem (CID 45262131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).