2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C11H21F3N4O — CID 111492172

IUPAC2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCC(C)N/C(=N\C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-5-8(2)17-10(15-3)16-6-9(19)18(4)7-11(12,13)14/h8H,5-7H2,1-4H3,(H2,15,16,17)
InChIKeyFZBOXUBVLALYEH-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.97
Rot. Bonds5

About 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111492172) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111492172
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCC(C)N/C(=N\C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-5-8(2)17-10(15-3)16-6-9(19)18(4)7-11(12,13)14/h8H,5-7H2,1-4H3,(H2,15,16,17)
InChIKeyFZBOXUBVLALYEH-UHFFFAOYSA-N
XLogP0.97
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111492172) is 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CCC(C)N/C(=N\C)NCC(=O)N(C)CC(F)(F)F.
What is the InChIKey of 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is FZBOXUBVLALYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c1-5-8(2)17-10(15-3)16-6-9(19)18(4)7-11(12,13)14/h8H,5-7H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 282.31 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111492172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).