2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone

C25H28BrClN2O4 — CID 110081338

IUPAC2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2cccc(Cl)c2)CN(C(=O)c2ccccc2Br)CCO1)N1CCCCC1
InChIInChI=1S/C25H28BrClN2O4/c26-22-10-3-2-9-21(22)24(31)29-13-14-33-25(17-29,16-23(30)28-11-4-1-5-12-28)18-32-20-8-6-7-19(27)15-20/h2-3,6-10,15H,1,4-5,11-14,16-18H2
InChIKeyWGZOWQGCEQIARS-UHFFFAOYSA-N
MW535.87 g/mol
LogP4.80
Rot. Bonds6

About 2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone

2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone (PubChem CID 110081338) has the molecular formula C25H28BrClN2O4 and a molecular weight of 535.87 g/mol. Its IUPAC name is 2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
PubChem CID110081338
Molecular FormulaC25H28BrClN2O4
Molecular Weight535.87 g/mol
Exact Mass534.09
IUPAC Name2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2cccc(Cl)c2)CN(C(=O)c2ccccc2Br)CCO1)N1CCCCC1
InChIInChI=1S/C25H28BrClN2O4/c26-22-10-3-2-9-21(22)24(31)29-13-14-33-25(17-29,16-23(30)28-11-4-1-5-12-28)18-32-20-8-6-7-19(27)15-20/h2-3,6-10,15H,1,4-5,11-14,16-18H2
InChIKeyWGZOWQGCEQIARS-UHFFFAOYSA-N
XLogP4.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.87
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone
CID 110081335
2-[4-benzoyl-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081344
2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125008068
2-[(2R)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125008067
1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]pentan-1-one
CID 110081354
1-[(2R)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-ethylbutan-1-one
CID 124975511
(2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one
CID 124974237
2-[2-[(3-chlorophenoxy)methyl]-4-[5-(2-fluorophenyl)furan-2-carbonyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081359
2-[(2R)-4-(4-bromophenyl)sulfonyl-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124978788
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081366
2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081322

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone (CID 110081338) is 2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone is O=C(CC1(COc2cccc(Cl)c2)CN(C(=O)c2ccccc2Br)CCO1)N1CCCCC1.
What is the InChIKey of 2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
The InChIKey is WGZOWQGCEQIARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrClN2O4/c26-22-10-3-2-9-21(22)24(31)29-13-14-33-25(17-29,16-23(30)28-11-4-1-5-12-28)18-32-20-8-6-7-19(27)15-20/h2-3,6-10,15H,1,4-5,11-14,16-18H2.
What are the key properties of 2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone has a molecular weight of 535.87 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110081338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).