1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone

C24H29NO5S — CID 3740231

IUPAC1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)CSCCOc3ccccc3)CCO2)cc1C
InChIInChI=1S/C24H29NO5S/c1-18-14-21(8-9-23(18)19(2)26)30-16-22-15-25(10-11-28-22)24(27)17-31-13-12-29-20-6-4-3-5-7-20/h3-9,14,22H,10-13,15-17H2,1-2H3
InChIKeyIRJKETLKYPYKOI-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.62
Rot. Bonds10

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

1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone (PubChem CID 3740231) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone
PubChem CID3740231
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)CSCCOc3ccccc3)CCO2)cc1C
InChIInChI=1S/C24H29NO5S/c1-18-14-21(8-9-23(18)19(2)26)30-16-22-15-25(10-11-28-22)24(27)17-31-13-12-29-20-6-4-3-5-7-20/h3-9,14,22H,10-13,15-17H2,1-2H3
InChIKeyIRJKETLKYPYKOI-UHFFFAOYSA-N
XLogP3.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 3854939
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone
CID 3790394
1-[4-[[4-(1H-indole-3-carbonyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3840261
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 3694705
methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 74225686
1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3807377
1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(9H-fluoren-9-yl)ethanone
CID 3768585
2-(4-methylphenoxy)-1-[(2S)-2-[(4-methylphenoxy)methyl]morpholin-4-yl]ethanone
CID 92757449
1-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-2-phenylethanone
CID 46041088
1-[2-[(3-methoxyphenoxy)methyl]morpholin-4-yl]propan-1-one
CID 46059317
1-[4-[[4-(3-ethoxythiophene-2-carbonyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3559114
1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 3690681

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone?
The IUPAC name of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone (CID 3740231) is 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone.
What is the SMILES notation for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone?
The canonical SMILES for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone is CC(=O)c1ccc(OCC2CN(C(=O)CSCCOc3ccccc3)CCO2)cc1C.
What is the InChIKey of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone?
The InChIKey is IRJKETLKYPYKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-18-14-21(8-9-23(18)19(2)26)30-16-22-15-25(10-11-28-22)24(27)17-31-13-12-29-20-6-4-3-5-7-20/h3-9,14,22H,10-13,15-17H2,1-2H3.
What are the key properties of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone?
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone has a molecular weight of 443.57 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone is sourced from PubChem (CID 3740231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).