N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide

C20H20FN3O2 — CID 154709842

IUPACN-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide
SMILESCC(C)(C)N(Cc1ccc(F)cc1)C(=O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C20H20FN3O2/c1-20(2,3)24(13-14-9-11-16(21)12-10-14)19(26)17(23-22)18(25)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyKXCYLYRQBYXCNW-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.51
Rot. Bonds5

About N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide

N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide (PubChem CID 154709842) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide
PubChem CID154709842
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC NameN-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide
SMILESCC(C)(C)N(Cc1ccc(F)cc1)C(=O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C20H20FN3O2/c1-20(2,3)24(13-14-9-11-16(21)12-10-14)19(26)17(23-22)18(25)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyKXCYLYRQBYXCNW-UHFFFAOYSA-N
XLogP3.51
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-benzoyl-N,N-diethylbenzamide
CID 755990
N-benzyl-2-(5-chloro-2-oxopyridin-1(2H)-yl)-3-(4-fluorophenyl)-N-methyl-3-oxopropanamide
CID 3975871
N-methyl-N-phenethyl-4-(2,2,2-trifluoroacetyl)benzamide
CID 44438430
3-[Benzyl(propan-2-yl)amino]-1-(4-fluorophenyl)propan-1-one
CID 46232333
N-Benzyl-N-tert-butylbenzamide
CID 4983336
N-Methyl-N-(1-methyl-2-phenylethyl)benzamide
CID 291934
3-[Benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 46231400
3-[Benzyl(tert-butyl)amino]-1-phenylpropan-1-one
CID 46232283
N-benzyl-N-methyl-2-oxo-2-phenylacetamide
CID 15890511
3-[Benzyl(ethyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 46231401
(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 2924700
N-benzyl-2,4-difluoro-N-propan-2-ylbenzamide
CID 2813482

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide (CID 154709842) is N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide is CC(C)(C)N(Cc1ccc(F)cc1)C(=O)C(=[N+]=[N-])C(=O)c1ccccc1.
What is the InChIKey of N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide?
The InChIKey is KXCYLYRQBYXCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-20(2,3)24(13-14-9-11-16(21)12-10-14)19(26)17(23-22)18(25)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3.
What are the key properties of N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide?
N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide has a molecular weight of 353.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-diazo-N-[(4-fluorophenyl)methyl]-3-oxo-3-phenylpropanamide is sourced from PubChem (CID 154709842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).