2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C16H33F3IN5O — CID 111500578

IUPAC2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C16H32F3N5O.HI/c1-7-20-15(21-8-9-24(12(2)3)13(4)5)22-10-14(25)23(6)11-16(17,18)19;/h12-13H,7-11H2,1-6H3,(H2,20,21,22);1H
InChIKeyJWAXTQPMDJIPJU-UHFFFAOYSA-N
MW495.37 g/mol
LogP2.30
Rot. Bonds9

About 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111500578) has the molecular formula C16H33F3IN5O and a molecular weight of 495.37 g/mol. Its IUPAC name is 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111500578
Molecular FormulaC16H33F3IN5O
Molecular Weight495.37 g/mol
Exact Mass495.17
IUPAC Name2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C16H32F3N5O.HI/c1-7-20-15(21-8-9-24(12(2)3)13(4)5)22-10-14(25)23(6)11-16(17,18)19;/h12-13H,7-11H2,1-6H3,(H2,20,21,22);1H
InChIKeyJWAXTQPMDJIPJU-UHFFFAOYSA-N
XLogP2.30
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 52.30
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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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111464963
2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500546
2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501631
2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501701
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180508
2-[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500281
2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111495614
tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
CID 111783274
2-[[butylamino-[2-[di(propan-2-yl)amino]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111247023
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
CID 111247840
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501577
N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111691765

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111500578) is 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is JWAXTQPMDJIPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5O.HI/c1-7-20-15(21-8-9-24(12(2)3)13(4)5)22-10-14(25)23(6)11-16(17,18)19;/h12-13H,7-11H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 495.37 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111500578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).