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

C25H39BrN2O2 — CID 23028981

IUPAC1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1
InChIInChI=1S/C25H39BrN2O2/c1-19(2)30-24-6-7-25(26)23(18-24)17-22-8-13-27(14-9-22)12-4-5-21-10-15-28(16-11-21)20(3)29/h6-7,18-19,21-22H,4-5,8-17H2,1-3H3
InChIKeyZFVSYCOSJFRUDD-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.53
Rot. Bonds8

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

1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone (PubChem CID 23028981) has the molecular formula C25H39BrN2O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone
PubChem CID23028981
Molecular FormulaC25H39BrN2O2
Molecular Weight479.50 g/mol
Exact Mass478.22
IUPAC Name1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1
InChIInChI=1S/C25H39BrN2O2/c1-19(2)30-24-6-7-25(26)23(18-24)17-22-8-13-27(14-9-22)12-4-5-21-10-15-28(16-11-21)20(3)29/h6-7,18-19,21-22H,4-5,8-17H2,1-3H3
InChIKeyZFVSYCOSJFRUDD-UHFFFAOYSA-N
XLogP5.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone (CID 23028981) is 1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1.
What is the InChIKey of 1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
The InChIKey is ZFVSYCOSJFRUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39BrN2O2/c1-19(2)30-24-6-7-25(26)23(18-24)17-22-8-13-27(14-9-22)12-4-5-21-10-15-28(16-11-21)20(3)29/h6-7,18-19,21-22H,4-5,8-17H2,1-3H3.
What are the key properties of 1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone has a molecular weight of 479.50 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 23028981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).