[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate

C23H34BrClN2O2 — CID 23029335

IUPAC[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C23H34BrClN2O2/c1-26(2)23(28)29-21-6-3-17(4-7-21)9-12-27-13-10-18(11-14-27)15-19-16-20(25)5-8-22(19)24/h5,8,16-18,21H,3-4,6-7,9-15H2,1-2H3
InChIKeyGALSQNFZNMEBCU-UHFFFAOYSA-N
MW485.89 g/mol
LogP6.00
Rot. Bonds6

About [4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate

[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate (PubChem CID 23029335) has the molecular formula C23H34BrClN2O2 and a molecular weight of 485.89 g/mol. Its IUPAC name is [4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate
PubChem CID23029335
Molecular FormulaC23H34BrClN2O2
Molecular Weight485.89 g/mol
Exact Mass484.15
IUPAC Name[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C23H34BrClN2O2/c1-26(2)23(28)29-21-6-3-17(4-7-21)9-12-27-13-10-18(11-14-27)15-19-16-20(25)5-8-22(19)24/h5,8,16-18,21H,3-4,6-7,9-15H2,1-2H3
InChIKeyGALSQNFZNMEBCU-UHFFFAOYSA-N
XLogP6.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.89
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate (CID 23029335) is [4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate is CN(C)C(=O)OC1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1.
What is the InChIKey of [4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate?
The InChIKey is GALSQNFZNMEBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrClN2O2/c1-26(2)23(28)29-21-6-3-17(4-7-21)9-12-27-13-10-18(11-14-27)15-19-16-20(25)5-8-22(19)24/h5,8,16-18,21H,3-4,6-7,9-15H2,1-2H3.
What are the key properties of [4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate?
[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate has a molecular weight of 485.89 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl] N,N-dimethylcarbamate is sourced from PubChem (CID 23029335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).