2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C28H36ClN3O6 — CID 132769326

IUPAC2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(OCC(=O)N2CCOC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C28H36ClN3O6/c1-21-15-24(7-8-25(21)29)37-20-28(17-26(33)31-11-9-30(2)10-12-31)19-32(13-14-38-28)27(34)18-36-23-6-4-5-22(16-23)35-3/h4-8,15-16H,9-14,17-20H2,1-3H3
InChIKeyVQRRMBJZPFQWJO-UHFFFAOYSA-N
MW546.06 g/mol
LogP2.88
Rot. Bonds9

About 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 132769326) has the molecular formula C28H36ClN3O6 and a molecular weight of 546.06 g/mol. Its IUPAC name is 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID132769326
Molecular FormulaC28H36ClN3O6
Molecular Weight546.06 g/mol
Exact Mass545.23
IUPAC Name2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(OCC(=O)N2CCOC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C28H36ClN3O6/c1-21-15-24(7-8-25(21)29)37-20-28(17-26(33)31-11-9-30(2)10-12-31)19-32(13-14-38-28)27(34)18-36-23-6-4-5-22(16-23)35-3/h4-8,15-16H,9-14,17-20H2,1-3H3
InChIKeyVQRRMBJZPFQWJO-UHFFFAOYSA-N
XLogP2.88
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(2-methylphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769134
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-4-(2-fluorophenoxy)butan-1-one
CID 132769468
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
CID 132768683
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769441
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4-fluoro-N-methylanilino)propan-1-one
CID 132769464
1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]pentan-1-one
CID 110081323
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-methylbutan-1-one
CID 132767334
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
2-[4-benzoyl-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 132767864
1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-cyclopentylpropan-1-one
CID 155990302
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-cyclopentylpropan-1-one
CID 132768348
N-benzyl-2-[2-[(4-chlorophenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-N-methylacetamide
CID 132781040

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 132769326) is 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1cccc(OCC(=O)N2CCOC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1.
What is the InChIKey of 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is VQRRMBJZPFQWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O6/c1-21-15-24(7-8-25(21)29)37-20-28(17-26(33)31-11-9-30(2)10-12-31)19-32(13-14-38-28)27(34)18-36-23-6-4-5-22(16-23)35-3/h4-8,15-16H,9-14,17-20H2,1-3H3.
What are the key properties of 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 546.06 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 132769326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).