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

C14H26F3N5O2 — CID 111501507

IUPAC2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C14H26F3N5O2/c1-6-18-12(19-7-10(23)21-13(2,3)4)20-8-11(24)22(5)9-14(15,16)17/h6-9H2,1-5H3,(H,21,23)(H2,18,19,20)
InChIKeyUIWUSOPAAFGFLU-UHFFFAOYSA-N
MW353.39 g/mol
LogP0.48
Rot. Bonds6

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

2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111501507) has the molecular formula C14H26F3N5O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111501507
Molecular FormulaC14H26F3N5O2
Molecular Weight353.39 g/mol
Exact Mass353.20
IUPAC Name2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C14H26F3N5O2/c1-6-18-12(19-7-10(23)21-13(2,3)4)20-8-11(24)22(5)9-14(15,16)17/h6-9H2,1-5H3,(H,21,23)(H2,18,19,20)
InChIKeyUIWUSOPAAFGFLU-UHFFFAOYSA-N
XLogP0.48
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111501507) is 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC(=O)N(C)CC(F)(F)F.
What is the InChIKey of 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UIWUSOPAAFGFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O2/c1-6-18-12(19-7-10(23)21-13(2,3)4)20-8-11(24)22(5)9-14(15,16)17/h6-9H2,1-5H3,(H,21,23)(H2,18,19,20).
What are the key properties of 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 353.39 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 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-ethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111501507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).