[4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

C28H37BrN2O2 — CID 21334117

IUPAC[4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCOC(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIInChI=1S/C28H37BrN2O2/c1-20-6-5-7-21(2)25(20)27(32)30-18-14-28(3,15-19-30)31-16-12-23(13-17-31)26(33-4)22-8-10-24(29)11-9-22/h5-11,23,26H,12-19H2,1-4H3
InChIKeyXENSIUWTWQVXRU-UHFFFAOYSA-N
MW513.52 g/mol
LogP6.16
Rot. Bonds5

About [4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

[4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (PubChem CID 21334117) has the molecular formula C28H37BrN2O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is [4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
PubChem CID21334117
Molecular FormulaC28H37BrN2O2
Molecular Weight513.52 g/mol
Exact Mass512.20
IUPAC Name[4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCOC(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIInChI=1S/C28H37BrN2O2/c1-20-6-5-7-21(2)25(20)27(32)30-18-14-28(3,15-19-30)31-16-12-23(13-17-31)26(33-4)22-8-10-24(29)11-9-22/h5-11,23,26H,12-19H2,1-4H3
InChIKeyXENSIUWTWQVXRU-UHFFFAOYSA-N
XLogP6.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The IUPAC name of [4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (CID 21334117) is [4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for [4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The canonical SMILES for [4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is COC(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1.
What is the InChIKey of [4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The InChIKey is XENSIUWTWQVXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN2O2/c1-20-6-5-7-21(2)25(20)27(32)30-18-14-28(3,15-19-30)31-16-12-23(13-17-31)26(33-4)22-8-10-24(29)11-9-22/h5-11,23,26H,12-19H2,1-4H3.
What are the key properties of [4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
[4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone has a molecular weight of 513.52 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 21334117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).