N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C13H26F3IN4O — CID 109471272

IUPACN-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C13H25F3N4O.HI/c1-5-17-11(19-7-6-13(14,15)16)20-9-8-18-10(21)12(2,3)4;/h5-9H2,1-4H3,(H,18,21)(H2,17,19,20);1H
InChIKeyXXCSCMMPNBRCBS-UHFFFAOYSA-N
MW438.28 g/mol
LogP2.27
Rot. Bonds6

About N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 109471272) has the molecular formula C13H26F3IN4O and a molecular weight of 438.28 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID109471272
Molecular FormulaC13H26F3IN4O
Molecular Weight438.28 g/mol
Exact Mass438.11
IUPAC NameN-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C13H25F3N4O.HI/c1-5-17-11(19-7-6-13(14,15)16)20-9-8-18-10(21)12(2,3)4;/h5-9H2,1-4H3,(H,18,21)(H2,17,19,20);1H
InChIKeyXXCSCMMPNBRCBS-UHFFFAOYSA-N
XLogP2.27
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 52.27
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 109471272) is N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCNC(=O)C(C)(C)C.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is XXCSCMMPNBRCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O.HI/c1-5-17-11(19-7-6-13(14,15)16)20-9-8-18-10(21)12(2,3)4;/h5-9H2,1-4H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 438.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 109471272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).