1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone

C22H32BrClN2O — CID 23029057

IUPAC1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C22H32BrClN2O/c1-17(27)26-13-8-18(9-14-26)3-2-10-25-11-6-19(7-12-25)15-20-16-21(24)4-5-22(20)23/h4-5,16,18-19H,2-3,6-15H2,1H3
InChIKeyFECLUIHTZQNKRF-UHFFFAOYSA-N
MW455.87 g/mol
LogP5.40
Rot. Bonds6

About 1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone

1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone (PubChem CID 23029057) has the molecular formula C22H32BrClN2O and a molecular weight of 455.87 g/mol. Its IUPAC name is 1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone
PubChem CID23029057
Molecular FormulaC22H32BrClN2O
Molecular Weight455.87 g/mol
Exact Mass454.14
IUPAC Name1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C22H32BrClN2O/c1-17(27)26-13-8-18(9-14-26)3-2-10-25-11-6-19(7-12-25)15-20-16-21(24)4-5-22(20)23/h4-5,16,18-19H,2-3,6-15H2,1H3
InChIKeyFECLUIHTZQNKRF-UHFFFAOYSA-N
XLogP5.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.87
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone (CID 23029057) is 1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1.
What is the InChIKey of 1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
The InChIKey is FECLUIHTZQNKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrClN2O/c1-17(27)26-13-8-18(9-14-26)3-2-10-25-11-6-19(7-12-25)15-20-16-21(24)4-5-22(20)23/h4-5,16,18-19H,2-3,6-15H2,1H3.
What are the key properties of 1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone has a molecular weight of 455.87 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 23029057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).