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

C14H26F3N5O2 — CID 111501461

IUPAC2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C14H26F3N5O2/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)
InChIKeyMHLNDCJNOQMBBO-UHFFFAOYSA-N
MW353.39 g/mol
LogP0.43
Rot. Bonds5

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

2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111501461) 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,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111501461
Molecular FormulaC14H26F3N5O2
Molecular Weight353.39 g/mol
Exact Mass353.20
IUPAC Name2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C14H26F3N5O2/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)
InChIKeyMHLNDCJNOQMBBO-UHFFFAOYSA-N
XLogP0.43
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 50.43
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'}

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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?
The IUPAC name of 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111501461) is 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
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?
The canonical SMILES for 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is MHLNDCJNOQMBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O2/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).
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?
2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 353.39 g/mol, XLogP of 0.43, 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 is sourced from PubChem (CID 111501461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).