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

C11H21F3N4O — CID 111500087

IUPAC2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN/C(=N\C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-4-5-6-16-10(15-2)17-7-9(19)18(3)8-11(12,13)14/h4-8H2,1-3H3,(H2,15,16,17)
InChIKeySDVNLTBTNXPHFT-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.97
Rot. Bonds6

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

2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111500087) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111500087
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN/C(=N\C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-4-5-6-16-10(15-2)17-7-9(19)18(3)8-11(12,13)14/h4-8H2,1-3H3,(H2,15,16,17)
InChIKeySDVNLTBTNXPHFT-UHFFFAOYSA-N
XLogP0.97
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111500087) is 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CCCCN/C(=N\C)NCC(=O)N(C)CC(F)(F)F.
What is the InChIKey of 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is SDVNLTBTNXPHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c1-4-5-6-16-10(15-2)17-7-9(19)18(3)8-11(12,13)14/h4-8H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 282.31 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111500087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).