2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride

C16H22BrClN2O3 — CID 45370980

IUPAC2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride
SMILESCN1CCC2(CC1)OCCN2C(=O)COc1ccc(Br)cc1.Cl
InChIInChI=1S/C16H21BrN2O3.ClH/c1-18-8-6-16(7-9-18)19(10-11-22-16)15(20)12-21-14-4-2-13(17)3-5-14;/h2-5H,6-12H2,1H3;1H
InChIKeyLTLXLGBSWAYILP-UHFFFAOYSA-N
MW405.72 g/mol
LogP2.53
Rot. Bonds3

About 2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride

2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride (PubChem CID 45370980) has the molecular formula C16H22BrClN2O3 and a molecular weight of 405.72 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride
PubChem CID45370980
Molecular FormulaC16H22BrClN2O3
Molecular Weight405.72 g/mol
Exact Mass404.05
IUPAC Name2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride
SMILESCN1CCC2(CC1)OCCN2C(=O)COc1ccc(Br)cc1.Cl
InChIInChI=1S/C16H21BrN2O3.ClH/c1-18-8-6-16(7-9-18)19(10-11-22-16)15(20)12-21-14-4-2-13(17)3-5-14;/h2-5H,6-12H2,1H3;1H
InChIKeyLTLXLGBSWAYILP-UHFFFAOYSA-N
XLogP2.53
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride
CID 45370124
[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)methanone;hydrochloride
CID 45370973
7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride
CID 45369583
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406764
1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
CID 39451901
(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119324380
2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 119037619
2-[4-(hydroxymethyl)phenoxy]-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 138035512
[(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate
CID 895719
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
2-(4-bromophenoxy)-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120903359

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride (CID 45370980) is 2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride is CN1CCC2(CC1)OCCN2C(=O)COc1ccc(Br)cc1.Cl.
What is the InChIKey of 2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride?
The InChIKey is LTLXLGBSWAYILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3.ClH/c1-18-8-6-16(7-9-18)19(10-11-22-16)15(20)12-21-14-4-2-13(17)3-5-14;/h2-5H,6-12H2,1H3;1H.
What are the key properties of 2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride?
2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride has a molecular weight of 405.72 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 45370980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).