N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide

C21H25FN2O3 — CID 100629757

IUPACN-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1
InChIInChI=1S/C21H25FN2O3/c1-16(21(26)23-2)24(15-17-9-6-7-12-19(17)22)20(25)13-8-14-27-18-10-4-3-5-11-18/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyQTYKWWVWKUKGNZ-MRXNPFEDSA-N
MW372.44 g/mol
LogP3.15
Rot. Bonds9

About N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide

N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide (PubChem CID 100629757) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
PubChem CID100629757
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC NameN-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1
InChIInChI=1S/C21H25FN2O3/c1-16(21(26)23-2)24(15-17-9-6-7-12-19(17)22)20(25)13-8-14-27-18-10-4-3-5-11-18/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyQTYKWWVWKUKGNZ-MRXNPFEDSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.15
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

4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132763966
N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629794
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 133198697
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132655245
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
(2R)-2-[[2-(4-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633185
(2S)-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633860
N-benzyl-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132657894
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133251250
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100630666

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide (CID 100629757) is N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide is CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The InChIKey is QTYKWWVWKUKGNZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-16(21(26)23-2)24(15-17-9-6-7-12-19(17)22)20(25)13-8-14-27-18-10-4-3-5-11-18/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,23,26)/t16-/m1/s1.
What are the key properties of N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide has a molecular weight of 372.44 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 100629757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).