N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide

C19H18FN3O2 — CID 87926831

IUPACN-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
SMILESCCN(C#N)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1F
InChIInChI=1S/C19H18FN3O2/c1-2-23(13-21)19(25)17(12-14-8-4-3-5-9-14)22-18(24)15-10-6-7-11-16(15)20/h3-11,17H,2,12H2,1H3,(H,22,24)
InChIKeyBXFYOLXEKLIBJJ-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.50
Rot. Bonds6

About N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide

N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide (PubChem CID 87926831) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
PubChem CID87926831
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC NameN-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
SMILESCCN(C#N)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1F
InChIInChI=1S/C19H18FN3O2/c1-2-23(13-21)19(25)17(12-14-8-4-3-5-9-14)22-18(24)15-10-6-7-11-16(15)20/h3-11,17H,2,12H2,1H3,(H,22,24)
InChIKeyBXFYOLXEKLIBJJ-UHFFFAOYSA-N
XLogP2.50
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide 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

cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87926752
2-fluoro-N-(1-phenylbutan-2-yl)benzamide
CID 2973548
2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide
CID 87927918
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide
CID 87926952
[4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate
CID 531419
2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 87926953
N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide
CID 87926928
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 87927796
4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 87927939
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-ethoxybenzamide
CID 95181274
N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide
CID 156702304
N-[1-[cyanomethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934895

Frequently Asked Questions

What is the IUPAC name of N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide (CID 87926831) is N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide is CCN(C#N)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1F.
What is the InChIKey of N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide?
The InChIKey is BXFYOLXEKLIBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-2-23(13-21)19(25)17(12-14-8-4-3-5-9-14)22-18(24)15-10-6-7-11-16(15)20/h3-11,17H,2,12H2,1H3,(H,22,24).
What are the key properties of N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide?
N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide has a molecular weight of 339.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 87926831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).