(2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide

C21H25FN2O3 — CID 55942559

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3/c1-15(2)20(23-19(25)14-27-18-7-5-4-6-8-18)21(26)24(3)13-16-9-11-17(22)12-10-16/h4-12,15,20H,13-14H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyXQLQGCJTNBIQKP-FQEVSTJZSA-N
MW372.44 g/mol
LogP3.00
Rot. Bonds8

About (2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide

(2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 55942559) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID55942559
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3/c1-15(2)20(23-19(25)14-27-18-7-5-4-6-8-18)21(26)24(3)13-16-9-11-17(22)12-10-16/h4-12,15,20H,13-14H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyXQLQGCJTNBIQKP-FQEVSTJZSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylpropanamide
CID 124598211
benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55942821
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
N-[1-[(4-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195706
[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9379100
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-phenoxyacetamide
CID 97069041
N,3-dimethyl-2-[(2-phenylacetyl)amino]-N-(pyridin-3-ylmethyl)butanamide
CID 78770706
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-phenylbutan-2-yl)butanamide
CID 55944631
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8848578
4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 42904951
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
(2S)-3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoate
CID 2334236

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 55942559) is (2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide is CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is XQLQGCJTNBIQKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-15(2)20(23-19(25)14-27-18-7-5-4-6-8-18)21(26)24(3)13-16-9-11-17(22)12-10-16/h4-12,15,20H,13-14H2,1-3H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide?
(2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 372.44 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 55942559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).