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

C14H28F3IN4O — CID 111500322

IUPAC2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C14H27F3N4O.HI/c1-5-6-7-8-11(2)20-13(18-3)19-9-12(22)21(4)10-14(15,16)17;/h11H,5-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyMXYJVFBGNBXCKS-UHFFFAOYSA-N
MW452.30 g/mol
LogP2.76
Rot. Bonds8

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

2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111500322) has the molecular formula C14H28F3IN4O and a molecular weight of 452.30 g/mol. Its IUPAC name is 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111500322
Molecular FormulaC14H28F3IN4O
Molecular Weight452.30 g/mol
Exact Mass452.13
IUPAC Name2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C14H27F3N4O.HI/c1-5-6-7-8-11(2)20-13(18-3)19-9-12(22)21(4)10-14(15,16)17;/h11H,5-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyMXYJVFBGNBXCKS-UHFFFAOYSA-N
XLogP2.76
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 52.76
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500521
2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 109482452
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide
CID 111195279
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide
CID 111195280
N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111501504
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269
N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide
CID 111501505
2-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111671035
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501433
N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111979831
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500496

Frequently Asked Questions

What is the IUPAC name of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111500322) is 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCCCCC(C)N/C(=N\C)NCC(=O)N(C)CC(F)(F)F.I.
What is the InChIKey of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is MXYJVFBGNBXCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O.HI/c1-5-6-7-8-11(2)20-13(18-3)19-9-12(22)21(4)10-14(15,16)17;/h11H,5-10H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111500322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).