4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide

C22H24F2N2O5 — CID 55790441

IUPAC4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
SMILESCNC(=O)C(NC(=O)CCCOc1ccc(C(C)=O)cc1OC)c1ccc(F)c(F)c1
InChIInChI=1S/C22H24F2N2O5/c1-13(27)14-7-9-18(19(12-14)30-3)31-10-4-5-20(28)26-21(22(29)25-2)15-6-8-16(23)17(24)11-15/h6-9,11-12,21H,4-5,10H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyDCTUQANFPUVYKM-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.94
Rot. Bonds10

About 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide

4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide (PubChem CID 55790441) has the molecular formula C22H24F2N2O5 and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
PubChem CID55790441
Molecular FormulaC22H24F2N2O5
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC Name4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
SMILESCNC(=O)C(NC(=O)CCCOc1ccc(C(C)=O)cc1OC)c1ccc(F)c(F)c1
InChIInChI=1S/C22H24F2N2O5/c1-13(27)14-7-9-18(19(12-14)30-3)31-10-4-5-20(28)26-21(22(29)25-2)15-6-8-16(23)17(24)11-15/h6-9,11-12,21H,4-5,10H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyDCTUQANFPUVYKM-UHFFFAOYSA-N
XLogP2.94
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55502602
4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790503
2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-N,4-dimethylpentanamide
CID 55750497
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 134051712
2-(3,4-difluorophenyl)-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-N-methylacetamide
CID 78834446
4-(difluoromethoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methoxybenzamide
CID 55483410
4-(4-acetyl-2-methoxyphenoxy)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]butanamide
CID 51952508
4-(4-acetylphenoxy)-N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 78778582
4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide
CID 55501712
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 134051690
4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide
CID 55738513
4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 55483855

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
The IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide (CID 55790441) is 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide.
What is the SMILES notation for 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
The canonical SMILES for 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide is CNC(=O)C(NC(=O)CCCOc1ccc(C(C)=O)cc1OC)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
The InChIKey is DCTUQANFPUVYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O5/c1-13(27)14-7-9-18(19(12-14)30-3)31-10-4-5-20(28)26-21(22(29)25-2)15-6-8-16(23)17(24)11-15/h6-9,11-12,21H,4-5,10H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide has a molecular weight of 434.44 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide is sourced from PubChem (CID 55790441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).