2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone

C26H30BrClN2O4 — CID 110081335

IUPAC2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone
SMILESO=C(CC1(COc2cccc(Cl)c2)CN(C(=O)Cc2ccccc2Br)CCO1)N1CCCCC1
InChIInChI=1S/C26H30BrClN2O4/c27-23-10-3-2-7-20(23)15-24(31)30-13-14-34-26(18-30,17-25(32)29-11-4-1-5-12-29)19-33-22-9-6-8-21(28)16-22/h2-3,6-10,16H,1,4-5,11-15,17-19H2
InChIKeyYMMPDGNNJDSRDV-UHFFFAOYSA-N
MW549.89 g/mol
LogP4.72
Rot. Bonds7

About 2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone

2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone (PubChem CID 110081335) has the molecular formula C26H30BrClN2O4 and a molecular weight of 549.89 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone
PubChem CID110081335
Molecular FormulaC26H30BrClN2O4
Molecular Weight549.89 g/mol
Exact Mass548.11
IUPAC Name2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone
SMILESO=C(CC1(COc2cccc(Cl)c2)CN(C(=O)Cc2ccccc2Br)CCO1)N1CCCCC1
InChIInChI=1S/C26H30BrClN2O4/c27-23-10-3-2-7-20(23)15-24(31)30-13-14-34-26(18-30,17-25(32)29-11-4-1-5-12-29)19-33-22-9-6-8-21(28)16-22/h2-3,6-10,16H,1,4-5,11-15,17-19H2
InChIKeyYMMPDGNNJDSRDV-UHFFFAOYSA-N
XLogP4.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.89
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081338
2-[4-benzoyl-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081344
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
2-[(2R)-4-(4-bromophenyl)sulfonyl-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124978788
(2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one
CID 124974237
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
2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081366
2-[2-[(3-chlorophenoxy)methyl]-4-[5-(2-fluorophenyl)furan-2-carbonyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081359
2-[2-[(3-chlorophenoxy)methyl]-4-(pyrimidine-5-carbonyl)morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773124
1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]pentan-1-one
CID 110081323

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone (CID 110081335) is 2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone is O=C(CC1(COc2cccc(Cl)c2)CN(C(=O)Cc2ccccc2Br)CCO1)N1CCCCC1.
What is the InChIKey of 2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone?
The InChIKey is YMMPDGNNJDSRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrClN2O4/c27-23-10-3-2-7-20(23)15-24(31)30-13-14-34-26(18-30,17-25(32)29-11-4-1-5-12-29)19-33-22-9-6-8-21(28)16-22/h2-3,6-10,16H,1,4-5,11-15,17-19H2.
What are the key properties of 2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone?
2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone has a molecular weight of 549.89 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 110081335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).