2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C25H28ClF2N3O4 — CID 110081322

IUPAC2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CN(C(=O)c3ccc(F)cc3F)CCO2)CC1
InChIInChI=1S/C25H28ClF2N3O4/c1-29-7-9-30(10-8-29)23(32)15-25(17-34-20-4-2-3-18(26)13-20)16-31(11-12-35-25)24(33)21-6-5-19(27)14-22(21)28/h2-6,13-14H,7-12,15-17H2,1H3
InChIKeyOYURQMWJESNASG-UHFFFAOYSA-N
MW507.97 g/mol
LogP3.07
Rot. Bonds6

About 2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110081322) has the molecular formula C25H28ClF2N3O4 and a molecular weight of 507.97 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110081322
Molecular FormulaC25H28ClF2N3O4
Molecular Weight507.97 g/mol
Exact Mass507.17
IUPAC Name2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CN(C(=O)c3ccc(F)cc3F)CCO2)CC1
InChIInChI=1S/C25H28ClF2N3O4/c1-29-7-9-30(10-8-29)23(32)15-25(17-34-20-4-2-3-18(26)13-20)16-31(11-12-35-25)24(33)21-6-5-19(27)14-22(21)28/h2-6,13-14H,7-12,15-17H2,1H3
InChIKeyOYURQMWJESNASG-UHFFFAOYSA-N
XLogP3.07
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.97
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]pentan-1-one
CID 110081323
1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one
CID 155990302
2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124953234
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
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-[4-(dimethylamino)benzoyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132780544
2-[2-[(3-chlorophenoxy)methyl]-4-[5-(2-fluorophenyl)furan-2-carbonyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081359
2-[2-[(4-chlorophenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081817
2-[2-[(3-chlorophenoxy)methyl]-4-(pyrimidine-5-carbonyl)morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773124

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110081322) is 2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CN(C(=O)c3ccc(F)cc3F)CCO2)CC1.
What is the InChIKey of 2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OYURQMWJESNASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N3O4/c1-29-7-9-30(10-8-29)23(32)15-25(17-34-20-4-2-3-18(26)13-20)16-31(11-12-35-25)24(33)21-6-5-19(27)14-22(21)28/h2-6,13-14H,7-12,15-17H2,1H3.
What are the key properties of 2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 507.97 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenoxy)methyl]-4-(2,4-difluorobenzoyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110081322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).