benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride

C20H22Cl3NO2 — CID 52948909

IUPACbenzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
SMILESCN1CCC(C(=O)OCc2ccccc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C20H21Cl2NO2.ClH/c1-23-11-9-20(10-12-23,16-7-8-17(21)18(22)13-16)19(24)25-14-15-5-3-2-4-6-15;/h2-8,13H,9-12,14H2,1H3;1H
InChIKeyJQCIVYLOBXKYHU-UHFFFAOYSA-N
MW414.76 g/mol
LogP5.12
Rot. Bonds4

About benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride

benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride (PubChem CID 52948909) has the molecular formula C20H22Cl3NO2 and a molecular weight of 414.76 g/mol. Its IUPAC name is benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
PubChem CID52948909
Molecular FormulaC20H22Cl3NO2
Molecular Weight414.76 g/mol
Exact Mass413.07
IUPAC Namebenzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
SMILESCN1CCC(C(=O)OCc2ccccc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C20H21Cl2NO2.ClH/c1-23-11-9-20(10-12-23,16-7-8-17(21)18(22)13-16)19(24)25-14-15-5-3-2-4-6-15;/h2-8,13H,9-12,14H2,1H3;1H
InChIKeyJQCIVYLOBXKYHU-UHFFFAOYSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride (CID 52948909) is benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride is CN1CCC(C(=O)OCc2ccccc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl.
What is the InChIKey of benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is JQCIVYLOBXKYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO2.ClH/c1-23-11-9-20(10-12-23,16-7-8-17(21)18(22)13-16)19(24)25-14-15-5-3-2-4-6-15;/h2-8,13H,9-12,14H2,1H3;1H.
What are the key properties of benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride?
benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 414.76 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 52948909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).