N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C10H20F3IN4O — CID 111499968

IUPACN-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)N(C)CC(F)(F)F)NC(C)C.I
InChIInChI=1S/C10H19F3N4O.HI/c1-7(2)16-9(14-3)15-5-8(18)17(4)6-10(11,12)13;/h7H,5-6H2,1-4H3,(H2,14,15,16);1H
InChIKeyZIQXBFOYKZJVRS-UHFFFAOYSA-N
MW396.20 g/mol
LogP1.20
Rot. Bonds4

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

N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111499968) has the molecular formula C10H20F3IN4O and a molecular weight of 396.20 g/mol. Its IUPAC name is N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111499968
Molecular FormulaC10H20F3IN4O
Molecular Weight396.20 g/mol
Exact Mass396.06
IUPAC NameN-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)N(C)CC(F)(F)F)NC(C)C.I
InChIInChI=1S/C10H19F3N4O.HI/c1-7(2)16-9(14-3)15-5-8(18)17(4)6-10(11,12)13;/h7H,5-6H2,1-4H3,(H2,14,15,16);1H
InChIKeyZIQXBFOYKZJVRS-UHFFFAOYSA-N
XLogP1.20
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 51.20
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 N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111499968) is N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is C/N=C(/NCC(=O)N(C)CC(F)(F)F)NC(C)C.I.
What is the InChIKey of N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is ZIQXBFOYKZJVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N4O.HI/c1-7(2)16-9(14-3)15-5-8(18)17(4)6-10(11,12)13;/h7H,5-6H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 396.20 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111499968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).