2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C14H27F3IN5O2 — CID 111501460

IUPAC2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C14H26F3N5O2.HI/c1-13(2,3)20-10(23)8-21(5)12(18-4)19-7-11(24)22(6)9-14(15,16)17;/h7-9H2,1-6H3,(H,18,19)(H,20,23);1H
InChIKeyXSFARDZSVZVRRC-UHFFFAOYSA-N
MW481.30 g/mol
LogP1.05
Rot. Bonds5

About 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111501460) has the molecular formula C14H27F3IN5O2 and a molecular weight of 481.30 g/mol. Its IUPAC name is 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111501460
Molecular FormulaC14H27F3IN5O2
Molecular Weight481.30 g/mol
Exact Mass481.12
IUPAC Name2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C14H26F3N5O2.HI/c1-13(2,3)20-10(23)8-21(5)12(18-4)19-7-11(24)22(6)9-14(15,16)17;/h7-9H2,1-6H3,(H,18,19)(H,20,23);1H
InChIKeyXSFARDZSVZVRRC-UHFFFAOYSA-N
XLogP1.05
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111501460) is 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CC(=O)NC(C)(C)C.I.
What is the InChIKey of 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is XSFARDZSVZVRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O2.HI/c1-13(2,3)20-10(23)8-21(5)12(18-4)19-7-11(24)22(6)9-14(15,16)17;/h7-9H2,1-6H3,(H,18,19)(H,20,23);1H.
What are the key properties of 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 481.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111501460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).