[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone

C20H29BrN2O3 — CID 95277217

IUPAC[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)C2CCN(CCOc3ccc(Br)cc3)CC2)C[C@H](C)O1
InChIInChI=1S/C20H29BrN2O3/c1-15-13-23(14-16(2)26-15)20(24)17-7-9-22(10-8-17)11-12-25-19-5-3-18(21)4-6-19/h3-6,15-17H,7-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyNUQZXAOKJPEVCN-HOTGVXAUSA-N
MW425.37 g/mol
LogP3.18
Rot. Bonds5

About [1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone

[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 95277217) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is [1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID95277217
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Name[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)C2CCN(CCOc3ccc(Br)cc3)CC2)C[C@H](C)O1
InChIInChI=1S/C20H29BrN2O3/c1-15-13-23(14-16(2)26-15)20(24)17-7-9-22(10-8-17)11-12-25-19-5-3-18(21)4-6-19/h3-6,15-17H,7-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyNUQZXAOKJPEVCN-HOTGVXAUSA-N
XLogP3.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone with MolForge

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Related Compounds

1-[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]ethanone
CID 63844952
2-(4-bromophenyl)-1-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]ethanone
CID 51942616
1-[2-(4-bromophenoxy)ethyl]piperidin-4-ol
CID 39423005
1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 55683627
4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55831917
3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 55672944
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperidine
CID 63456489
[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]methanol
CID 60768272
2-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]phenyl]acetic acid
CID 175940913
[1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 55850164
1-[2-(4-propoxyphenoxy)ethyl]piperidine-4-carboxylic acid
CID 119908222
1-[2-(4-bromophenoxy)ethyl]-4-ethoxypiperidine
CID 61224076

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 95277217) is [1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone is C[C@H]1CN(C(=O)C2CCN(CCOc3ccc(Br)cc3)CC2)C[C@H](C)O1.
What is the InChIKey of [1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is NUQZXAOKJPEVCN-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-15-13-23(14-16(2)26-15)20(24)17-7-9-22(10-8-17)11-12-25-19-5-3-18(21)4-6-19/h3-6,15-17H,7-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of [1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 425.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 95277217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).