[1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone

C20H27BrN2O3 — CID 55850164

IUPAC[1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCc1cc(Br)ccc1C(=O)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1
InChIInChI=1S/C20H27BrN2O3/c1-13-10-17(21)4-5-18(13)20(25)22-8-6-16(7-9-22)19(24)23-11-14(2)26-15(3)12-23/h4-5,10,14-16H,6-9,11-12H2,1-3H3
InChIKeyIRHYSKSCUZCONN-UHFFFAOYSA-N
MW423.35 g/mol
LogP3.25
Rot. Bonds2

About [1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone

[1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 55850164) has the molecular formula C20H27BrN2O3 and a molecular weight of 423.35 g/mol. Its IUPAC name is [1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID55850164
Molecular FormulaC20H27BrN2O3
Molecular Weight423.35 g/mol
Exact Mass422.12
IUPAC Name[1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCc1cc(Br)ccc1C(=O)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1
InChIInChI=1S/C20H27BrN2O3/c1-13-10-17(21)4-5-18(13)20(25)22-8-6-16(7-9-22)19(24)23-11-14(2)26-15(3)12-23/h4-5,10,14-16H,6-9,11-12H2,1-3H3
InChIKeyIRHYSKSCUZCONN-UHFFFAOYSA-N
XLogP3.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038
2-(4-bromophenyl)-1-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]ethanone
CID 51942616
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 69150661
[1-(4-bromobenzoyl)piperidin-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 51293210
(4-bromo-2-fluorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 17446861
[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 51942637
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56826294
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
CID 119518483
(4-bromo-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43630039
(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone (CID 55850164) is [1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone is Cc1cc(Br)ccc1C(=O)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1.
What is the InChIKey of [1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is IRHYSKSCUZCONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O3/c1-13-10-17(21)4-5-18(13)20(25)22-8-6-16(7-9-22)19(24)23-11-14(2)26-15(3)12-23/h4-5,10,14-16H,6-9,11-12H2,1-3H3.
What are the key properties of [1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
[1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 423.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 55850164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).