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

C28H37BrN2O — CID 511299

IUPAC[4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(C)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C28H37BrN2O/c1-20-6-5-7-21(2)26(20)27(32)30-18-14-28(4,15-19-30)31-16-12-24(13-17-31)22(3)23-8-10-25(29)11-9-23/h5-11,22,24H,12-19H2,1-4H3
InChIKeyUHYXGTUWXYIOFH-UHFFFAOYSA-N
MW497.52 g/mol
LogP6.58
Rot. Bonds4

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

[4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (PubChem CID 511299) has the molecular formula C28H37BrN2O and a molecular weight of 497.52 g/mol. Its IUPAC name is [4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
PubChem CID511299
Molecular FormulaC28H37BrN2O
Molecular Weight497.52 g/mol
Exact Mass496.21
IUPAC Name[4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(C)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C28H37BrN2O/c1-20-6-5-7-21(2)26(20)27(32)30-18-14-28(4,15-19-30)31-16-12-24(13-17-31)22(3)23-8-10-25(29)11-9-23/h5-11,22,24H,12-19H2,1-4H3
InChIKeyUHYXGTUWXYIOFH-UHFFFAOYSA-N
XLogP6.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The IUPAC name of [4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (CID 511299) is [4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for [4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The canonical SMILES for [4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(C)c3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of [4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The InChIKey is UHYXGTUWXYIOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN2O/c1-20-6-5-7-21(2)26(20)27(32)30-18-14-28(4,15-19-30)31-16-12-24(13-17-31)22(3)23-8-10-25(29)11-9-23/h5-11,22,24H,12-19H2,1-4H3.
What are the key properties of [4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
[4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone has a molecular weight of 497.52 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 511299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).