[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate

C24H36BrClN2O2 — CID 23029181

IUPAC[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1CCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C24H36BrClN2O2/c1-27(2)24(29)30-22-8-5-18(6-9-22)4-3-13-28-14-11-19(12-15-28)16-20-17-21(26)7-10-23(20)25/h7,10,17-19,22H,3-6,8-9,11-16H2,1-2H3
InChIKeyREYJVUFNVVQRGE-UHFFFAOYSA-N
MW499.92 g/mol
LogP6.39
Rot. Bonds7

About [4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate

[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate (PubChem CID 23029181) has the molecular formula C24H36BrClN2O2 and a molecular weight of 499.92 g/mol. Its IUPAC name is [4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate
PubChem CID23029181
Molecular FormulaC24H36BrClN2O2
Molecular Weight499.92 g/mol
Exact Mass498.16
IUPAC Name[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1CCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C24H36BrClN2O2/c1-27(2)24(29)30-22-8-5-18(6-9-22)4-3-13-28-14-11-19(12-15-28)16-20-17-21(26)7-10-23(20)25/h7,10,17-19,22H,3-6,8-9,11-16H2,1-2H3
InChIKeyREYJVUFNVVQRGE-UHFFFAOYSA-N
XLogP6.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate (CID 23029181) is [4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate is CN(C)C(=O)OC1CCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1.
What is the InChIKey of [4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate?
The InChIKey is REYJVUFNVVQRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BrClN2O2/c1-27(2)24(29)30-22-8-5-18(6-9-22)4-3-13-28-14-11-19(12-15-28)16-20-17-21(26)7-10-23(20)25/h7,10,17-19,22H,3-6,8-9,11-16H2,1-2H3.
What are the key properties of [4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate?
[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate has a molecular weight of 499.92 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl] N,N-dimethylcarbamate is sourced from PubChem (CID 23029181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).