1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone

C21H30BrClN2O — CID 23029051

IUPAC1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C21H30BrClN2O/c1-16(26)25-12-7-17(8-13-25)4-9-24-10-5-18(6-11-24)14-19-15-20(23)2-3-21(19)22/h2-3,15,17-18H,4-14H2,1H3
InChIKeyPGWUJMNKABSHDA-UHFFFAOYSA-N
MW441.84 g/mol
LogP5.01
Rot. Bonds5

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

1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 23029051) has the molecular formula C21H30BrClN2O and a molecular weight of 441.84 g/mol. Its IUPAC name is 1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID23029051
Molecular FormulaC21H30BrClN2O
Molecular Weight441.84 g/mol
Exact Mass440.12
IUPAC Name1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C21H30BrClN2O/c1-16(26)25-12-7-17(8-13-25)4-9-24-10-5-18(6-11-24)14-19-15-20(23)2-3-21(19)22/h2-3,15,17-18H,4-14H2,1H3
InChIKeyPGWUJMNKABSHDA-UHFFFAOYSA-N
XLogP5.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.84
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone (CID 23029051) is 1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is PGWUJMNKABSHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrClN2O/c1-16(26)25-12-7-17(8-13-25)4-9-24-10-5-18(6-11-24)14-19-15-20(23)2-3-21(19)22/h2-3,15,17-18H,4-14H2,1H3.
What are the key properties of 1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone?
1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 441.84 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 23029051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).