benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride

C26H28ClNO2 — CID 52950024

IUPACbenzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride
SMILESCN1CCC(C(=O)OCc2ccccc2)(c2ccc(-c3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C26H27NO2.ClH/c1-27-18-16-26(17-19-27,25(28)29-20-21-8-4-2-5-9-21)24-14-12-23(13-15-24)22-10-6-3-7-11-22;/h2-15H,16-20H2,1H3;1H
InChIKeyFHJLYBQHAWONCW-UHFFFAOYSA-N
MW421.97 g/mol
LogP5.48
Rot. Bonds5

About benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride

benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride (PubChem CID 52950024) has the molecular formula C26H28ClNO2 and a molecular weight of 421.97 g/mol. Its IUPAC name is benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride
PubChem CID52950024
Molecular FormulaC26H28ClNO2
Molecular Weight421.97 g/mol
Exact Mass421.18
IUPAC Namebenzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride
SMILESCN1CCC(C(=O)OCc2ccccc2)(c2ccc(-c3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C26H27NO2.ClH/c1-27-18-16-26(17-19-27,25(28)29-20-21-8-4-2-5-9-21)24-14-12-23(13-15-24)22-10-6-3-7-11-22;/h2-15H,16-20H2,1H3;1H
InChIKeyFHJLYBQHAWONCW-UHFFFAOYSA-N
XLogP5.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride?
The IUPAC name of benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride (CID 52950024) is benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride is CN1CCC(C(=O)OCc2ccccc2)(c2ccc(-c3ccccc3)cc2)CC1.Cl.
What is the InChIKey of benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride?
The InChIKey is FHJLYBQHAWONCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2.ClH/c1-27-18-16-26(17-19-27,25(28)29-20-21-8-4-2-5-9-21)24-14-12-23(13-15-24)22-10-6-3-7-11-22;/h2-15H,16-20H2,1H3;1H.
What are the key properties of benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride?
benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride has a molecular weight of 421.97 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-methyl-4-(4-phenylphenyl)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 52950024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).