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

C12H22F3IN4O — CID 111495845

IUPAC2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC1CCCC1.I
InChIInChI=1S/C12H21F3N4O.HI/c1-16-11(18-9-5-3-4-6-9)17-7-10(20)19(2)8-12(13,14)15;/h9H,3-8H2,1-2H3,(H2,16,17,18);1H
InChIKeyBOCHEBJUFHLTOT-UHFFFAOYSA-N
MW422.23 g/mol
LogP1.73
Rot. Bonds4

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

2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111495845) has the molecular formula C12H22F3IN4O and a molecular weight of 422.23 g/mol. Its IUPAC name is 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111495845
Molecular FormulaC12H22F3IN4O
Molecular Weight422.23 g/mol
Exact Mass422.08
IUPAC Name2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC1CCCC1.I
InChIInChI=1S/C12H21F3N4O.HI/c1-16-11(18-9-5-3-4-6-9)17-7-10(20)19(2)8-12(13,14)15;/h9H,3-8H2,1-2H3,(H2,16,17,18);1H
InChIKeyBOCHEBJUFHLTOT-UHFFFAOYSA-N
XLogP1.73
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 51.73
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-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111495845) is 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)NC1CCCC1.I.
What is the InChIKey of 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is BOCHEBJUFHLTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O.HI/c1-16-11(18-9-5-3-4-6-9)17-7-10(20)19(2)8-12(13,14)15;/h9H,3-8H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 422.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111495845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).