3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide

C12H24F3IN4O — CID 109474238

IUPAC3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(=O)NC)NCCC(F)(F)F.I
InChIInChI=1S/C12H23F3N4O.HI/c1-5-17-10(18-7-6-12(13,14)15)19-8-11(2,3)9(20)16-4;/h5-8H2,1-4H3,(H,16,20)(H2,17,18,19);1H
InChIKeyNMAZUYNMOXVZHW-UHFFFAOYSA-N
MW424.25 g/mol
LogP1.88
Rot. Bonds6

About 3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide

3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide (PubChem CID 109474238) has the molecular formula C12H24F3IN4O and a molecular weight of 424.25 g/mol. Its IUPAC name is 3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide
PubChem CID109474238
Molecular FormulaC12H24F3IN4O
Molecular Weight424.25 g/mol
Exact Mass424.09
IUPAC Name3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(=O)NC)NCCC(F)(F)F.I
InChIInChI=1S/C12H23F3N4O.HI/c1-5-17-10(18-7-6-12(13,14)15)19-8-11(2,3)9(20)16-4;/h5-8H2,1-4H3,(H,16,20)(H2,17,18,19);1H
InChIKeyNMAZUYNMOXVZHW-UHFFFAOYSA-N
XLogP1.88
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Related Compounds

2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 109471270
2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide
CID 109471271
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109471272
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109471273
N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109471438
N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109471439
N-butan-2-yl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109471442
N-butan-2-yl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109471443
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109472024
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 109472025
3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109472026
3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 109472027

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide (CID 109474238) is 3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide is CCN/C(=N\CC(C)(C)C(=O)NC)NCCC(F)(F)F.I.
What is the InChIKey of 3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide?
The InChIKey is NMAZUYNMOXVZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O.HI/c1-5-17-10(18-7-6-12(13,14)15)19-8-11(2,3)9(20)16-4;/h5-8H2,1-4H3,(H,16,20)(H2,17,18,19);1H.
What are the key properties of 3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide?
3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide has a molecular weight of 424.25 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide is sourced from PubChem (CID 109474238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).