2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C13H24F3IN4O — CID 109496757

IUPAC2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C13H23F3N4O.HI/c1-5-6-7-8-19(3)12(17-2)18-9-11(21)20(4)10-13(14,15)16;/h5H,1,6-10H2,2-4H3,(H,17,18);1H
InChIKeyKOSNKVJZCAESOH-UHFFFAOYSA-N
MW436.26 g/mol
LogP2.10
Rot. Bonds7

About 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 109496757) has the molecular formula C13H24F3IN4O and a molecular weight of 436.26 g/mol. Its IUPAC name is 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID109496757
Molecular FormulaC13H24F3IN4O
Molecular Weight436.26 g/mol
Exact Mass436.09
IUPAC Name2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C13H23F3N4O.HI/c1-5-6-7-8-19(3)12(17-2)18-9-11(21)20(4)10-13(14,15)16;/h5H,1,6-10H2,2-4H3,(H,17,18);1H
InChIKeyKOSNKVJZCAESOH-UHFFFAOYSA-N
XLogP2.10
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 109496757) is 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is C=CCCCN(C)/C(=N/C)NCC(=O)N(C)CC(F)(F)F.I.
What is the InChIKey of 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is KOSNKVJZCAESOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O.HI/c1-5-6-7-8-19(3)12(17-2)18-9-11(21)20(4)10-13(14,15)16;/h5H,1,6-10H2,2-4H3,(H,17,18);1H.
What are the key properties of 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 436.26 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 109496757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).