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

C11H22F3IN4O — CID 111492171

IUPAC2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCC(C)N/C(=N\C)NCC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C11H21F3N4O.HI/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);1H
InChIKeySQRJMZWCYXDKHU-UHFFFAOYSA-N
MW410.22 g/mol
LogP1.59
Rot. Bonds5

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

2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111492171) has the molecular formula C11H22F3IN4O and a molecular weight of 410.22 g/mol. Its IUPAC name is 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111492171
Molecular FormulaC11H22F3IN4O
Molecular Weight410.22 g/mol
Exact Mass410.08
IUPAC Name2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCC(C)N/C(=N\C)NCC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C11H21F3N4O.HI/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);1H
InChIKeySQRJMZWCYXDKHU-UHFFFAOYSA-N
XLogP1.59
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 51.59
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'}, {'alert_name': 'iodine', '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;hydroiodide?
The IUPAC name of 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111492171) is 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCC(C)N/C(=N\C)NCC(=O)N(C)CC(F)(F)F.I.
What is the InChIKey of 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is SQRJMZWCYXDKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O.HI/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);1H.
What are the key properties of 2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 410.22 g/mol, XLogP of 1.59, 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;hydroiodide is sourced from PubChem (CID 111492171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).