2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide

C13H16F3N3O2 — CID 79792967

IUPAC2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(N)(C(=O)NCC(=O)NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-12(17,13(14,15)16)11(21)19-8-10(20)18-7-9-5-3-2-4-6-9/h2-6H,7-8,17H2,1H3,(H,18,20)(H,19,21)
InChIKeyMHESSUSJVGDDNQ-UHFFFAOYSA-N
MW303.28 g/mol
LogP0.70
Rot. Bonds5

About 2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide

2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide (PubChem CID 79792967) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide
PubChem CID79792967
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(N)(C(=O)NCC(=O)NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-12(17,13(14,15)16)11(21)19-8-10(20)18-7-9-5-3-2-4-6-9/h2-6H,7-8,17H2,1H3,(H,18,20)(H,19,21)
InChIKeyMHESSUSJVGDDNQ-UHFFFAOYSA-N
XLogP0.70
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(benzylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 36895898
2-amino-3,3,3-trifluoro-2-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 79796775
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
2-amino-3,3,3-trifluoro-N-[[3-(hydroxymethyl)phenyl]methyl]-2-methylpropanamide
CID 107218398
4-[[2-(benzylamino)-2-oxoethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302280
N-benzyl-2-hydrazinylacetamide
CID 15514349
2-amino-3,3,3-trifluoro-2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 79811205
N-benzyl-4,4-dimethylpentanamide
CID 59836653
N-benzyl-2-(carbamothioylamino)acetamide
CID 86103801
4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992924
3-[[2-(benzylamino)-2-oxoethyl]amino]-2,2-dimethylpropanamide
CID 106276098
3-[[2-(benzylamino)-2-oxoethyl]amino]-N,2,2-trimethylpropanamide
CID 106277093

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide?
The IUPAC name of 2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide (CID 79792967) is 2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide is CC(N)(C(=O)NCC(=O)NCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide?
The InChIKey is MHESSUSJVGDDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-12(17,13(14,15)16)11(21)19-8-10(20)18-7-9-5-3-2-4-6-9/h2-6H,7-8,17H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide?
2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide has a molecular weight of 303.28 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide is sourced from PubChem (CID 79792967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).