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

C22H27FN2O3 — CID 100629794

IUPACN-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C22H27FN2O3/c1-16-10-12-19(13-11-16)28-14-6-9-21(26)25(17(2)22(27)24-3)15-18-7-4-5-8-20(18)23/h4-5,7-8,10-13,17H,6,9,14-15H2,1-3H3,(H,24,27)/t17-/m1/s1
InChIKeyPVMOCXKRMUHHCS-QGZVFWFLSA-N
MW386.47 g/mol
LogP3.46
Rot. Bonds9

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

N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide (PubChem CID 100629794) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
PubChem CID100629794
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC NameN-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C22H27FN2O3/c1-16-10-12-19(13-11-16)28-14-6-9-21(26)25(17(2)22(27)24-3)15-18-7-4-5-8-20(18)23/h4-5,7-8,10-13,17H,6,9,14-15H2,1-3H3,(H,24,27)/t17-/m1/s1
InChIKeyPVMOCXKRMUHHCS-QGZVFWFLSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.46
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
4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132763966
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133251250
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132655245
(2R)-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 100621984
4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100652540
(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-benzyl-4-(4-chlorophenoxy)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565718
N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565727
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 132709943
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100511894

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide (CID 100629794) is N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide is CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide?
The InChIKey is PVMOCXKRMUHHCS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-16-10-12-19(13-11-16)28-14-6-9-21(26)25(17(2)22(27)24-3)15-18-7-4-5-8-20(18)23/h4-5,7-8,10-13,17H,6,9,14-15H2,1-3H3,(H,24,27)/t17-/m1/s1.
What are the key properties of N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide?
N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide has a molecular weight of 386.47 g/mol, XLogP of 3.46, 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-(4-methylphenoxy)butanamide is sourced from PubChem (CID 100629794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).