2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C16H30F3IN4O2 — CID 111501586

IUPAC2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(/NCCCOC1CCCCC1)NCC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-20-15(22-11-14(24)23(2)12-16(17,18)19)21-9-6-10-25-13-7-4-3-5-8-13;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyGMYKFGQYFTXDAI-UHFFFAOYSA-N
MW494.34 g/mol
LogP2.53
Rot. Bonds8

About 2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111501586) has the molecular formula C16H30F3IN4O2 and a molecular weight of 494.34 g/mol. Its IUPAC name is 2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111501586
Molecular FormulaC16H30F3IN4O2
Molecular Weight494.34 g/mol
Exact Mass494.14
IUPAC Name2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(/NCCCOC1CCCCC1)NCC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-20-15(22-11-14(24)23(2)12-16(17,18)19)21-9-6-10-25-13-7-4-3-5-8-13;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyGMYKFGQYFTXDAI-UHFFFAOYSA-N
XLogP2.53
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111501586) is 2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is C/N=C(/NCCCOC1CCCCC1)NCC(=O)N(C)CC(F)(F)F.I.
What is the InChIKey of 2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is GMYKFGQYFTXDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2.HI/c1-20-15(22-11-14(24)23(2)12-16(17,18)19)21-9-6-10-25-13-7-4-3-5-8-13;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 494.34 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111501586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).