4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

C21H24ClFN2O3 — CID 132763966

IUPAC4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN2O3/c1-15(21(27)24-2)25(14-16-6-3-4-7-19(16)23)20(26)8-5-13-28-18-11-9-17(22)10-12-18/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,24,27)
InChIKeyYRXNYHNMVQZLLF-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.80
Rot. Bonds9

About 4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132763966) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132763966
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Name4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN2O3/c1-15(21(27)24-2)25(14-16-6-3-4-7-19(16)23)20(26)8-5-13-28-18-11-9-17(22)10-12-18/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,24,27)
InChIKeyYRXNYHNMVQZLLF-UHFFFAOYSA-N
XLogP3.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100629757
N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629794
N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565727
N-benzyl-4-(4-chlorophenoxy)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565718
N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132665871
(2R)-2-[[2-(4-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633185
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 133198697
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133251250
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-chlorophenyl)methyl]butanamide
CID 100555213
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508
(2S)-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633860
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100529168

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 132763966) is 4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is YRXNYHNMVQZLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3/c1-15(21(27)24-2)25(14-16-6-3-4-7-19(16)23)20(26)8-5-13-28-18-11-9-17(22)10-12-18/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,24,27).
What are the key properties of 4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 406.89 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132763966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).