1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride

C25H36ClNO — CID 45265129

IUPAC1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride
SMILESCC(C)(C)c1ccc(COCCC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C25H35NO.ClH/c1-25(2,3)24-11-9-23(10-12-24)20-27-18-15-21-13-16-26(17-14-21)19-22-7-5-4-6-8-22;/h4-12,21H,13-20H2,1-3H3;1H
InChIKeyLWRNFVVPYJTEPF-UHFFFAOYSA-N
MW402.02 g/mol
LogP6.22
Rot. Bonds7

About 1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride

1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride (PubChem CID 45265129) has the molecular formula C25H36ClNO and a molecular weight of 402.02 g/mol. Its IUPAC name is 1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride
PubChem CID45265129
Molecular FormulaC25H36ClNO
Molecular Weight402.02 g/mol
Exact Mass401.25
IUPAC Name1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride
SMILESCC(C)(C)c1ccc(COCCC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C25H35NO.ClH/c1-25(2,3)24-11-9-23(10-12-24)20-27-18-15-21-13-16-26(17-14-21)19-22-7-5-4-6-8-22;/h4-12,21H,13-20H2,1-3H3;1H
InChIKeyLWRNFVVPYJTEPF-UHFFFAOYSA-N
XLogP6.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.02
LogP ≤ 56.22
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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Related Compounds

4-[2-(Diphenylmethoxy)ethyl]-1-[(4-iodophenyl)methyl]piperidine
CID 9914327
4-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-ylmethyl]-benzonitrile
CID 9866284
1-Benzyl-4-(2-(diphenylmethoxy)ethyl)piperidine
CID 9952105
4-(2-Benzhydryloxy-ethyl)-1-(3,4-difluoro-benzyl)-piperidine
CID 10112930
4-(2-Benzhydryloxy-ethyl)-1-(3-fluoro-benzyl)-piperidine
CID 10179326
4-(2-Benzhydryloxy-ethyl)-1-(4-trifluoromethyl-benzyl)-piperidine
CID 10204441
4-(2-Benzhydryloxy-ethyl)-1-(4-fluoro-benzyl)-piperidine
CID 10739933
4-Benzhydryloxymethyl-1-benzyl-piperidine
CID 10761755
1-(4-Fluoro-benzyl)-4-[2-(1-phenyl-ethoxy)-ethyl]-piperidine
CID 9924118
1-Benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine
CID 10025195
4-(2-Benzhydryloxy-ethyl)-1-phenethyl-piperidine
CID 10046504
4-(2-Benzhydryloxy-ethyl)-1-(4-vinyl-benzyl)-piperidine
CID 10431768

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride?
The IUPAC name of 1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride (CID 45265129) is 1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride.
What is the SMILES notation for 1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride?
The canonical SMILES for 1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride is CC(C)(C)c1ccc(COCCC2CCN(Cc3ccccc3)CC2)cc1.Cl.
What is the InChIKey of 1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride?
The InChIKey is LWRNFVVPYJTEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO.ClH/c1-25(2,3)24-11-9-23(10-12-24)20-27-18-15-21-13-16-26(17-14-21)19-22-7-5-4-6-8-22;/h4-12,21H,13-20H2,1-3H3;1H.
What are the key properties of 1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride?
1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride has a molecular weight of 402.02 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride is sourced from PubChem (CID 45265129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).