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

C25H38BrClN2O2 — CID 23028984

IUPACN-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide
SMILESCCN(C(=O)COC)C1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C25H38BrClN2O2/c1-3-29(25(30)18-31-2)23-7-4-19(5-8-23)10-13-28-14-11-20(12-15-28)16-21-17-22(27)6-9-24(21)26/h6,9,17,19-20,23H,3-5,7-8,10-16,18H2,1-2H3
InChIKeyFZZLJFZAYYYGLJ-UHFFFAOYSA-N
MW513.95 g/mol
LogP5.80
Rot. Bonds9

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

N-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide (PubChem CID 23028984) has the molecular formula C25H38BrClN2O2 and a molecular weight of 513.95 g/mol. Its IUPAC name is N-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide
PubChem CID23028984
Molecular FormulaC25H38BrClN2O2
Molecular Weight513.95 g/mol
Exact Mass512.18
IUPAC NameN-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide
SMILESCCN(C(=O)COC)C1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C25H38BrClN2O2/c1-3-29(25(30)18-31-2)23-7-4-19(5-8-23)10-13-28-14-11-20(12-15-28)16-21-17-22(27)6-9-24(21)26/h6,9,17,19-20,23H,3-5,7-8,10-16,18H2,1-2H3
InChIKeyFZZLJFZAYYYGLJ-UHFFFAOYSA-N
XLogP5.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide?
The IUPAC name of N-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide (CID 23028984) is N-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide.
What is the SMILES notation for N-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide?
The canonical SMILES for N-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide is CCN(C(=O)COC)C1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide?
The InChIKey is FZZLJFZAYYYGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38BrClN2O2/c1-3-29(25(30)18-31-2)23-7-4-19(5-8-23)10-13-28-14-11-20(12-15-28)16-21-17-22(27)6-9-24(21)26/h6,9,17,19-20,23H,3-5,7-8,10-16,18H2,1-2H3.
What are the key properties of N-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide?
N-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide has a molecular weight of 513.95 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-N-ethyl-2-methoxyacetamide is sourced from PubChem (CID 23028984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).